Single-Point Energy — `energy()`¶

Psi4 Native Energy Methods
Psi4 Native DFT Energy Methods
MRCC Interfaced Energy Methods
CFOUR Interfaced Energy Methods

psi4.energy(name[, molecule, return_wfn, restart_file])[source]

Function to compute the single-point electronic energy.

Returns:: float – Total electronic energy in Hartrees. SAPT & EFP return interaction energy.
Returns:: (float, Wavefunction) – energy and wavefunction when return_wfn specified.
PSI variables:

Parameters:

name (str) –
'scf' || 'mp2' || 'ci5' || etc.

First argument, usually unlabeled. Indicates the computational method to be applied to the system.
molecule (molecule) –
h2o || etc.

The target molecule, if not the last molecule defined.
return_wfn (boolean) –
'on' || \(\Rightarrow\) 'off' \(\Leftarrow\)

Indicate to additionally return the Wavefunction calculation result as the second element (after float energy) of a tuple.
write_orbitals (str, boolean) –
filename || \(\Rightarrow\) 'on' \(\Leftarrow\) || 'off'

(str) Save wfn containing current orbitals to the given file name after each SCF iteration and retain after PSI4 finishes.

(boolean) Turns writing the orbitals after the converged SCF on/off. Orbital file will be deleted unless PSI4 is called with -m flag.
restart_file (str) –
['file.1, file.32] || ./file || etc.

Existing files to be renamed and copied for calculation restart, e.g. a serialized wfn or module-specific binary data.

name	calls method
efp	(with LibEFP) effective fragment potential (EFP) [manual]
scf	Hartree–Fock (HF) or density functional theory (DFT) [manual] [details]
hf	HF self consistent field (SCF) [manual] [details]
qchf	quadratically-convergent HF
hf3c	HF with dispersion, BSSE, and basis set corrections [manual]
pbeh3c	PBEh with dispersion, BSSE, and basis set corrections [manual]
dct	density cumulant (functional) theory [manual]
mp2	2nd-order Møller–Plesset perturbation theory (MP2) [manual] [details]
scs-mp2	spin-component scaled MP2 [manual]
scs(n)-mp2	a special version of SCS-MP2 for nucleobase interactions [manual]
scs-mp2-vdw	a special version of SCS-MP2 (from ethene dimers) [manual]
sos-mp2	spin-opposite scaled MP2 [manual]
dlpno-mp2	local MP2 with pair natural orbital domains (DLPNO) [manual]
scs-dlpno-mp2	spin-component-scaled DLPNO MP2 [manual]
mp3	3rd-order Møller–Plesset perturbation theory (MP3) [manual] [details]
fno-mp3	MP3 with frozen natural orbitals [manual]
scs-mp3	spin-component scaled MP3 [manual]
sos-pi-mp2	A special version of SOS-MP2 for pi systems [manual]
mp2.5	average of MP2 and MP3 [manual] [details]
mp4(sdq)	4th-order MP perturbation theory (MP4) less triples [manual] [details]
fno-mp4(sdq)	MP4 (less triples) with frozen natural orbitals [manual]
mp4	full MP4 [manual] [details]
fno-mp4	full MP4 with frozen natural orbitals [manual]
mpn	nth-order Møller–Plesset (MP) perturbation theory [manual] [details]
zaptn	nth-order z-averaged perturbation theory (ZAPT) [manual] [details]
omp2	orbital-optimized second-order MP perturbation theory [manual] [details]
scs-omp2	spin-component scaled OMP2 [manual]
sos-omp2	spin-opposite scaled OMP2 [manual]
omp3	orbital-optimized third-order MP perturbation theory [manual] [details]
scs-omp3	spin-component scaled OMP3 [manual]
sos-omp3	spin-opposite scaled OMP3 [manual]
omp2.5	orbital-optimized MP2.5 [manual] [details]
lccsd, cepa(0)	coupled electron pair approximation variant 0 [manual] [details]
fno-lccsd, fno-cepa(0)	CEPA(0) with frozen natural orbitals [manual]
cepa(1)	coupled electron pair approximation variant 1 [manual] [details]
fno-cepa(1)	CEPA(1) with frozen natural orbitals [manual]
cepa(3)	coupled electron pair approximation variant 3 [manual] [details]
fno-cepa(3)	CEPA(3) with frozen natural orbitals [manual]
acpf	averaged coupled-pair functional [manual] [details]
fno-acpf	ACPF with frozen natural orbitals [manual]
aqcc	averaged quadratic coupled cluster [manual] [details]
fno-aqcc	AQCC with frozen natural orbitals [manual]
qcisd	quadratic CI singles doubles (QCISD) [manual] [details]
fno-qcisd	QCISD with frozen natural orbitals [manual]
remp2	2nd-order retaining-the-excitation-degree MP hybrid perturbation theory [manual] [details]
oremp2	orbital-optimized REMP2 [manual] [details]
lccd	Linear CCD [manual] [details]
fno-lccd	LCCD with frozen natural orbitals [manual]
olccd	orbital optimized LCCD [manual] [details]
cc2	approximate coupled cluster singles and doubles (CC2) [manual] [details]
ccd	coupled cluster doubles (CCD) [manual] [details]
ccsd	coupled cluster singles and doubles (CCSD) [manual] [details]
bccd	Brueckner coupled cluster doubles (BCCD) [manual] [details]
fno-ccsd	CCSD with frozen natural orbitals [manual]
qcisd(t)	QCISD with perturbative triples [manual] [details]
fno-qcisd(t)	QCISD(T) with frozen natural orbitals [manual]
ccsd(t)	CCSD with perturbative triples (CCSD(T)) [manual] [details]
a-ccsd(t)	CCSD with asymmetric perturbative triples (A-CCSD(T)) [manual] [details]
bccd(t)	BCCD with perturbative triples [manual] [details]
fno-ccsd(t)	CCSD(T) with frozen natural orbitals [manual]
cc3	approximate CC singles, doubles, and triples (CC3) [manual] [details]
ccenergy	expert full control over ccenergy module
cisd	configuration interaction (CI) singles and doubles (CISD) [manual] [details]
fno-cisd	CISD with frozen natural orbitals [manual]
cisdt	CI singles, doubles, and triples (CISDT) [manual]
cisdtq	CI singles, doubles, triples, and quadruples (CISDTQ) [manual]
cin	nth-order CI [manual] [details]
fci	full configuration interaction (FCI) [manual] [details]
detci	expert full control over detci module
gaussian-2, g2	Gaussian-2 composite method [manual]
casscf	complete active space self consistent field (CASSCF) [manual]
rasscf	restricted active space self consistent field (RASSCF) [manual]
mcscf	multiconfigurational self consistent field (SCF) [manual]
psimrcc	Mukherjee multireference coupled cluster (Mk-MRCC) [manual]
psimrcc_scf	Mk-MRCC with regular SCF module (convenience function) [manual]
dmrg-scf	(with CheMPS2) density matrix renormalization group SCF [manual]
dmrg-caspt2	(with CheMPS2) density matrix renormalization group CASPT2 [manual]
dmrg-ci	(with CheMPS2) density matrix renormalization group CI [manual]
sapt0	0th-order symmetry adapted perturbation theory (SAPT) [manual]
ssapt0	0th-order SAPT with special exchange scaling [manual]
fisapt0	0th-order functional and/or intramolecular SAPT [manual]
sf-sapt	0th-order spin-flip SAPT [manual]
sapt(dft)	0th-order SAPT upon KS reference [manual]
sapt2	2nd-order SAPT, traditional definition [manual]
sapt2+	SAPT including all 2nd-order terms [manual]
sapt2+(3)	SAPT including perturbative triples [manual]
sapt2+3	SAPT including all 3rd-order terms [manual]
sapt2+(ccd)	SAPT2+ with CC-based dispersion [manual]
sapt2+(3)(ccd)	SAPT2+(3) with CC-based dispersion [manual]
sapt2+3(ccd)	SAPT2+3 with CC-based dispersion [manual]
sapt2+dmp2	SAPT including all 2nd-order terms and MP2 correction [manual]
sapt2+(3)dmp2	SAPT including perturbative triples and MP2 correction [manual]
sapt2+3dmp2	SAPT including all 3rd-order terms and MP2 correction [manual]
sapt2+(ccd)dmp2	SAPT2+ with CC-based dispersion and MP2 correction [manual]
sapt2+(3)(ccd)dmp2	SAPT2+(3) with CC-based dispersion and MP2 correction [manual]
sapt2+3(ccd)dmp2	SAPT2+3 with CC-based dispersion and MP2 correction [manual]
sapt0-ct	0th-order SAPT plus charge transfer (CT) calculation [manual]
sapt2-ct	SAPT2 plus CT [manual]
sapt2+-ct	SAPT2+ plus CT [manual]
sapt2+(3)-ct	SAPT2+(3) plus CT [manual]
sapt2+3-ct	SAPT2+3 plus CT [manual]
sapt2+(ccd)-ct	SAPT2+(CCD) plus CT [manual]
sapt2+(3)(ccd)-ct	SAPT2+(3)(CCD) plus CT [manual]
sapt2+3(ccd)-ct	SAPT2+3(CCD) plus CT [manual]
adc	2nd-order algebraic diagrammatic construction (ADC), deprecated [manual]
adc(1)	(with ADCC) 1st-order algebraic diagrammatic construction (ADC) [manual]
adc(2)	(with ADCC) 2nd-order ADC [manual]
adc(2)-x	(with ADCC) extended 2nd-order ADC [manual]
adc(3)	(with ADCC) 3rd-order ADC [manual]
cvs-adc(1)	(with ADCC) core-valence separation (CVS) 1st-order ADC [manual]
cvs-adc(2)	(with ADCC) CVS 2nd-order ADC [manual]
cvs-adc(2)-x	(with ADCC) CVS extended 2nd-order ADC [manual]
cvs-adc(3)	(with ADCC) CVS 3rd-order ADC [manual]
ep2	2nd-order electron propagator theory
eom-cc2	equation of motion (EOM) CC2 [manual]
eom-ccsd	EOM-CCSD [manual]
eom-cc3	EOM-CC3 [manual]

name	calls method DFT [manual]
b1lyp	B1LYP Hyb-GGA Exchange-Correlation Functional
td-b1lyp	TDDFT B1LYP Hyb-GGA Exchange-Correlation Functional
b1lyp-d3bj2b
b1lyp-d3bjatm
b1lyp-d3zero2b
b1lyp-d3zeroatm
b1pw91	B1PW91 Hyb-GGA Exchange-Correlation Functional
td-b1pw91	TDDFT B1PW91 Hyb-GGA Exchange-Correlation Functional
b1wc	B1WC Hyb-GGA Exchange-Correlation Functional
td-b1wc	TDDFT B1WC Hyb-GGA Exchange-Correlation Functional
b2gpplyp	B2GPPLYP Double Hybrid Exchange-Correlation Functional
b2gpplyp-d3bj2b
b2gpplyp-d3bjatm
b2gpplyp-d3zero2b
b2gpplyp-d3zeroatm
b2gpplyp-nl	B2GPPLYP Double Hybrid Exchange-Correlation Functional
b2plyp	B2PLYP Double Hybrid Exchange-Correlation Functional
b2plyp-d3bj2b
b2plyp-d3bjatm
b2plyp-d3mbj2b
b2plyp-d3mbjatm
b2plyp-d3mzero2b
b2plyp-d3mzeroatm
b2plyp-d3zero2b
b2plyp-d3zeroatm
b2plyp-nl	B2PLYP Double Hybrid Exchange-Correlation Functional
b3lyp	B3LYP Hyb-GGA Exchange-Correlation Functional
td-b3lyp	TDDFT B3LYP Hyb-GGA Exchange-Correlation Functional
b3lyp-d3bj2b
b3lyp-d3bjatm
b3lyp-d3mbj2b
b3lyp-d3mbjatm
b3lyp-d3mzero2b
b3lyp-d3mzeroatm
b3lyp-d3zero2b
b3lyp-d3zeroatm
b3lyp-nl	B3LYP-nl Hyb-GGA Exchange-Correlation Functional
b3lyp5	B3LYP5 Hyb-GGA Exchange-Correlation Functional
td-b3lyp5	TDDFT B3LYP5 Hyb-GGA Exchange-Correlation Functional
b3lyps	B3LYPs Hyb-GGA Exchange-Correlation Functional
td-b3lyps	TDDFT B3LYPs Hyb-GGA Exchange-Correlation Functional
b3p86	B3P86 Hyb-GGA Exchange-Correlation Functional
td-b3p86	TDDFT B3P86 Hyb-GGA Exchange-Correlation Functional
b3p86-d3bj2b
b3p86-d3bjatm
b3p86-d3zero2b
b3p86-d3zeroatm
b3pw91	B3PW91 Hyb-GGA Exchange-Correlation Functional
td-b3pw91	TDDFT B3PW91 Hyb-GGA Exchange-Correlation Functional
b3pw91-d3bj2b
b3pw91-d3bjatm
b3pw91-d3zero2b
b3pw91-d3zeroatm
b3pw91-nl	B3PW91-nl Hyb-GGA Exchange-Correlation Functional
b5050lyp	B5050LYP Hyb-GGA Exchange-Correlation Functional
td-b5050lyp	TDDFT B5050LYP Hyb-GGA Exchange-Correlation Functional
b86b95	B86B95 Hyb-GGA Exchange-Correlation Functional
td-b86b95	TDDFT B86B95 Hyb-GGA Exchange-Correlation Functional
b86bpbe	B86BPBE GGA Exchange-Correlation Functional
td-b86bpbe	TDDFT B86BPBE GGA Exchange-Correlation Functional
b88b95	B88B95 Hyb-GGA Exchange-Correlation Functional
td-b88b95	TDDFT B88B95 Hyb-GGA Exchange-Correlation Functional
b88b95-d3bj2b
b88b95-d3bjatm
b88b95-d3zero2b
b88b95-d3zeroatm
b97-0	B97-0 Hyb-GGA Exchange-Correlation Functional
td-b97-0	TDDFT B97-0 Hyb-GGA Exchange-Correlation Functional
b97-1	B97-1 Hyb-GGA Exchange-Correlation Functional
td-b97-1	TDDFT B97-1 Hyb-GGA Exchange-Correlation Functional
b97-1-d3bj2b
b97-1-d3bjatm
b97-1-d3zero2b
b97-1-d3zeroatm
b97-1p	B97-1p Hyb-GGA Exchange-Correlation Functional
td-b97-1p	TDDFT B97-1p Hyb-GGA Exchange-Correlation Functional
b97-2	B97-2 Hyb-GGA Exchange-Correlation Functional
td-b97-2	TDDFT B97-2 Hyb-GGA Exchange-Correlation Functional
b97-2-d3bj2b
b97-2-d3bjatm
b97-2-d3zero2b
b97-2-d3zeroatm
b97-3	B97-3 Hyb-GGA Exchange-Correlation Functional
td-b97-3	TDDFT B97-3 Hyb-GGA Exchange-Correlation Functional
b97-d
b97-d3bj
b97-d3mbj
b97-gga1	B97-GGA1 GGA Exchange-Correlation Functional
td-b97-gga1	TDDFT B97-GGA1 GGA Exchange-Correlation Functional
b97-k	B97-K Hyb-GGA Exchange-Correlation Functional
td-b97-k	TDDFT B97-K Hyb-GGA Exchange-Correlation Functional
b97m-d3bj
b97m-v	B97M-V GGA Exchange-Correlation Functional
td-b97m-v	TDDFT B97M-V GGA Exchange-Correlation Functional
bb1k	BB1K Hyb-GGA Exchange-Correlation Functional
td-bb1k	TDDFT BB1K Hyb-GGA Exchange-Correlation Functional
bhandh	BHandH Hyb-GGA Exchange-Correlation Functional
td-bhandh	TDDFT BHandH Hyb-GGA Exchange-Correlation Functional
bhandhlyp	BHandHLYP Hyb-GGA Exchange-Correlation Functional
td-bhandhlyp	TDDFT BHandHLYP Hyb-GGA Exchange-Correlation Functional
blyp	BLYP GGA Exchange-Correlation Functional
td-blyp	TDDFT BLYP GGA Exchange-Correlation Functional
blyp-d3bj2b
blyp-d3bjatm
blyp-d3mbj2b
blyp-d3mbjatm
blyp-d3mzero2b
blyp-d3mzeroatm
blyp-d3zero2b
blyp-d3zeroatm
blyp-nl	BLYP GGA Exchange-Correlation Functional
bmk	BMK Hybrid Meta-GGA XC Functional for kinetics
td-bmk	TDDFT BMK Hybrid Meta-GGA XC Functional for kinetics
bmk-d3bj2b
bmk-d3bjatm
bmk-d3zero2b
bmk-d3zeroatm
bop	BOP GGA Exchange-Correlation Functional
td-bop	TDDFT BOP GGA Exchange-Correlation Functional
bop-d3bj2b
bop-d3bjatm
bop-d3zero2b
bop-d3zeroatm
bp86	BP86 GGA Exchange-Correlation Functional
td-bp86	TDDFT BP86 GGA Exchange-Correlation Functional
bp86-d3bj2b
bp86-d3bjatm
bp86-d3mbj2b
bp86-d3mbjatm
bp86-d3mzero2b
bp86-d3mzeroatm
bp86-d3zero2b
bp86-d3zeroatm
bp86-nl	BP86 GGA Exchange-Correlation Functional
bp86-vwn	BP86 GGA XC Functional based on VWN5 corr. & more accurate ftilde value
td-bp86-vwn	TDDFT BP86 GGA XC Functional based on VWN5 corr. & more accurate ftilde value
cam-b3lyp	CAM-B3LYP Hyb-GGA Exchange-Correlation Functional
td-cam-b3lyp	TDDFT CAM-B3LYP Hyb-GGA Exchange-Correlation Functional
cam-b3lyp-d3bj2b
cam-b3lyp-d3bjatm
cam-b3lyp-d3zero2b
cam-b3lyp-d3zeroatm
cam-lda0	CAM-LDA0 Exchange-Correlation Functional
td-cam-lda0	TDDFT CAM-LDA0 Exchange-Correlation Functional
cap0	CAP0 Hyb-GGA Exchange-Correlation Functional
td-cap0	TDDFT CAP0 Hyb-GGA Exchange-Correlation Functional
core-dsd-blyp
core-dsd-blyp-d3bj2b
core-dsd-blyp-d3bjatm
dldf	Dispersionless Hybrid Meta-GGA XC Functional
td-dldf	TDDFT Dispersionless Hybrid Meta-GGA XC Functional
dldf+d09	Dispersionless Hybrid Meta-GGA XC Functional
td-dldf+d09	TDDFT Dispersionless Hybrid Meta-GGA XC Functional
dldf+d10	Dispersionless Hybrid Meta-GGA XC Functional
td-dldf+d10	TDDFT Dispersionless Hybrid Meta-GGA XC Functional
dsd-blyp	DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected)
dsd-blyp-d3bj
dsd-blyp-d3bj2b
dsd-blyp-d3bjatm
dsd-blyp-d3zero2b
dsd-blyp-d3zeroatm
dsd-blyp-nl	DSD-BLYP-NL (D3BJ,FC parameters) VV10 SCS Double Hybrid XC Functional
dsd-pbeb95	DSD-PBEB95 SCS Double Hybrid Meta-GGA XC Functional (not dispersion corrected)
dsd-pbeb95-d3bj
dsd-pbeb95-nl	DSD-PBEB95-NL (D3BJ parameters) VV10 SCS Double Hybrid Meta-GGA XC Functional
dsd-pbep86	DSD-PBEP86 SCS Double Hybrid XC Functional (not dispersion corrected)
dsd-pbep86-d3bj
dsd-pbep86-nl	DSD-PBEP86-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional
dsd-pbepbe	DSD-PBEPBE SCS Double Hybrid XC Functional (not dispersion corrected)
dsd-pbepbe-d3bj
dsd-pbepbe-nl	DSD-PBEPBE-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional
edf1	EDF1 GGA Exchange-Correlation Functional
td-edf1	TDDFT EDF1 GGA Exchange-Correlation Functional
edf2	EDF2 Hyb-GGA Exchange-Correlation Functional
td-edf2	TDDFT EDF2 Hyb-GGA Exchange-Correlation Functional
ft97	FT97 GGA Exchange-Correlation Functional
td-ft97	TDDFT FT97 GGA Exchange-Correlation Functional
gam	GAM GGA Minessota Exchange-Correlation Functional
td-gam	TDDFT GAM GGA Minessota Exchange-Correlation Functional
hcth120	HCTH120 GGA Exchange-Correlation Functional
td-hcth120	TDDFT HCTH120 GGA Exchange-Correlation Functional
hcth120-d3bj2b
hcth120-d3bjatm
hcth120-d3zero2b
hcth120-d3zeroatm
hcth147	HCTH147 GGA Exchange-Correlation Functional
td-hcth147	TDDFT HCTH147 GGA Exchange-Correlation Functional
hcth407	HCTH407 GGA Exchange-Correlation Functional
td-hcth407	TDDFT HCTH407 GGA Exchange-Correlation Functional
hcth407-d3bj2b
hcth407-d3bjatm
hcth407-d3zero2b
hcth407-d3zeroatm
hcth407p	HCTH407P GGA Exchange-Correlation Functional
td-hcth407p	TDDFT HCTH407P GGA Exchange-Correlation Functional
hcth93	HCTH93 GGA Exchange-Correlation Functional
td-hcth93	TDDFT HCTH93 GGA Exchange-Correlation Functional
hcthp14	HCTHP14 GGA Exchange-Correlation Functional
td-hcthp14	TDDFT HCTHP14 GGA Exchange-Correlation Functional
hcthp76	HCTHP76 GGA Exchange-Correlation Functional
td-hcthp76	TDDFT HCTHP76 GGA Exchange-Correlation Functional
hf	Hartree–Fock theory
td-hf	TDDFT Hartree–Fock theory
hf+d
td-hf+d	TDDFT
hf-d3bj2b
hf-d3bjatm
hf-d3mbj2b
hf-d3mbjatm
hf-d3mzero2b
hf-d3mzeroatm
hf-d3zero2b
hf-d3zeroatm
hf-nl	Hartree–Fock theory
hf3c	Hartree Fock based 3C composite method with minimal basis set, gCP and D3(BJ)
hjs-b88	HJS-B88 Hyb-GGA Exchange-Correlation Functional
td-hjs-b88	TDDFT HJS-B88 Hyb-GGA Exchange-Correlation Functional
hjs-b97x	HJS-B97X Hyb-GGA Exchange-Correlation Functional
td-hjs-b97x	TDDFT HJS-B97X Hyb-GGA Exchange-Correlation Functional
hjs-pbe	HJS-PBE Hyb-GGA Exchange-Correlation Functional
td-hjs-pbe	TDDFT HJS-PBE Hyb-GGA Exchange-Correlation Functional
hjs-pbe-sol	HJS-PBE-SOL Hyb-GGA Exchange-Correlation Functional
td-hjs-pbe-sol	TDDFT HJS-PBE-SOL Hyb-GGA Exchange-Correlation Functional
hpbeint	HPBEINT Hyb-GGA Exchange-Correlation Functional
td-hpbeint	TDDFT HPBEINT Hyb-GGA Exchange-Correlation Functional
hse03	HSE03 Hyb-GGA Exchange-Correlation Functional
td-hse03	TDDFT HSE03 Hyb-GGA Exchange-Correlation Functional
hse03-d3bj2b
hse03-d3bjatm
hse03-d3zero2b
hse03-d3zeroatm
hse06	HSE06 Hyb-GGA Exchange-Correlation Functional
td-hse06	TDDFT HSE06 Hyb-GGA Exchange-Correlation Functional
hse06-d3bj2b
hse06-d3bjatm
hse06-d3zero2b
hse06-d3zeroatm
kmlyp	KMLYP Hyb-GGA Exchange-Correlation Functional
td-kmlyp	TDDFT KMLYP Hyb-GGA Exchange-Correlation Functional
ksdt	KSDT Exchange-Correlation Functional
td-ksdt	TDDFT KSDT Exchange-Correlation Functional
kt2	KT2 GGA Exchange-Correlation Functional
td-kt2	TDDFT KT2 GGA Exchange-Correlation Functional
lc-bop	LC-BOP GGA Exchange-Correlation Functional
td-lc-bop	TDDFT LC-BOP GGA Exchange-Correlation Functional
lc-vv10	LC-VV10 GGA Exchange-Correlation Functional
td-lc-vv10	TDDFT LC-VV10 GGA Exchange-Correlation Functional
lda0	LDA0 Exchange-Correlation Functional
td-lda0	TDDFT LDA0 Exchange-Correlation Functional
lrc-wpbe	LRC-WPBE GGA Exchange-Correlation Functional
td-lrc-wpbe	TDDFT LRC-WPBE GGA Exchange-Correlation Functional
lrc-wpbeh	LRC-wPBEh Hyb-GGA Exchange-Correlation Functional
td-lrc-wpbeh	TDDFT LRC-wPBEh Hyb-GGA Exchange-Correlation Functional
m05	M05 Meta-GGA XC Functional
td-m05	TDDFT M05 Meta-GGA XC Functional
m05-2x	Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional
td-m05-2x	TDDFT Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional
m05-2x-d3zero2b
m05-2x-d3zeroatm
m05-d3zero2b
m05-d3zeroatm
m06	M06 Meta-GGA XC Functional
td-m06	TDDFT M06 Meta-GGA XC Functional
m06-2x	Hybrid M06-2X Meta-GGA XC Functional
td-m06-2x	TDDFT Hybrid M06-2X Meta-GGA XC Functional
m06-2x-d3zero2b
m06-2x-d3zeroatm
m06-d3zero2b
m06-d3zeroatm
m06-hf	Minnesota M06-HF Hybrid XC Functional
td-m06-hf	TDDFT Minnesota M06-HF Hybrid XC Functional
m06-hf-d3zero2b
m06-hf-d3zeroatm
m06-l	M06-L Meta-GGA XC Functional
td-m06-l	TDDFT M06-L Meta-GGA XC Functional
m06-l-d3zero2b
m06-l-d3zeroatm
m08-hx	Minnesota M08-HX Hybrid XC Functional
td-m08-hx	TDDFT Minnesota M08-HX Hybrid XC Functional
m08-hx-d3zero2b
m08-hx-d3zeroatm
m08-so	Minnesota M08-SO Hybrid XC Functional
td-m08-so	TDDFT Minnesota M08-SO Hybrid XC Functional
m11	M11 Meta-GGA XC Functional
td-m11	TDDFT M11 Meta-GGA XC Functional
m11-d3bj2b
m11-d3bjatm
m11-d3zero2b
m11-d3zeroatm
m11-l	M11-L Meta-GGA XC Functional
td-m11-l	TDDFT M11-L Meta-GGA XC Functional
m11-l-d3bj2b
m11-l-d3bjatm
m11-l-d3zero2b
m11-l-d3zeroatm
mb3lyp-rc04	MB3LYP-RC04 Hyb-GGA Exchange-Correlation Functional
td-mb3lyp-rc04	TDDFT MB3LYP-RC04 Hyb-GGA Exchange-Correlation Functional
mgga_ms0	MGGA_MS0 Meta-GGA XC Functional
td-mgga_ms0	TDDFT MGGA_MS0 Meta-GGA XC Functional
mgga_ms1	MGGA_MS1 Meta-GGA XC Functional
td-mgga_ms1	TDDFT MGGA_MS1 Meta-GGA XC Functional
mgga_ms2	MGGA_MS2 Meta-GGA XC Functional
td-mgga_ms2	TDDFT MGGA_MS2 Meta-GGA XC Functional
mgga_ms2h	MGGA_MS2h Hybrid Meta-GGA XC Functional
td-mgga_ms2h	TDDFT MGGA_MS2h Hybrid Meta-GGA XC Functional
mgga_mvs	MGGA_MVS Meta-GGA XC Functional
td-mgga_mvs	TDDFT MGGA_MVS Meta-GGA XC Functional
mgga_mvsh	MGGA_MV2h Hybrid Meta-GGA XC Functional
td-mgga_mvsh	TDDFT MGGA_MV2h Hybrid Meta-GGA XC Functional
mn12-l	MN12-L Meta-GGA XC Functional
td-mn12-l	TDDFT MN12-L Meta-GGA XC Functional
mn12-l-d3bj2b
mn12-l-d3bjatm
mn12-l-d3zero2b
mn12-l-d3zeroatm
mn12-sx	MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional
td-mn12-sx	TDDFT MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional
mn12-sx-d3bj2b
mn12-sx-d3bjatm
mn12-sx-d3zero2b
mn12-sx-d3zeroatm
mn15	MN15 Hybrid Meta-GGA Exchange-Correlation Functional
td-mn15	TDDFT MN15 Hybrid Meta-GGA Exchange-Correlation Functional
mn15-d3bj2b
mn15-d3bjatm
mn15-l	MN15-L Meta-GGA XC Functional
td-mn15-l	TDDFT MN15-L Meta-GGA XC Functional
mn15-l-d3zero2b
mn15-l-d3zeroatm
mohlyp	MOHLYP GGA Exchange-Correlation Functional
td-mohlyp	TDDFT MOHLYP GGA Exchange-Correlation Functional
mohlyp2	MOHLYP2 GGA Exchange-Correlation Functional
td-mohlyp2	TDDFT MOHLYP2 GGA Exchange-Correlation Functional
mp2d	2nd-order MP perturbation theory plus dispersion
mp2mp2	2nd-order MP perturbation theory
mpw1b95	mPW1B95 Hyb-GGA Exchange-Correlation Functional
td-mpw1b95	TDDFT mPW1B95 Hyb-GGA Exchange-Correlation Functional
mpw1b95-d3bj2b
mpw1b95-d3bjatm
mpw1b95-d3zero2b
mpw1b95-d3zeroatm
mpw1k	mPW1K Hyb-GGA Exchange-Correlation Functional
td-mpw1k	TDDFT mPW1K Hyb-GGA Exchange-Correlation Functional
mpw1lyp	mPW1LYP Hybrid GGA Exchange-Correlation Functional
td-mpw1lyp	TDDFT mPW1LYP Hybrid GGA Exchange-Correlation Functional
mpw1lyp-d3zero2b
mpw1lyp-d3zeroatm
mpw1pbe	mPW1PBE Hybrid GGA Exchange-Correlation Functional
td-mpw1pbe	TDDFT mPW1PBE Hybrid GGA Exchange-Correlation Functional
mpw1pw	mPW1PW Hyb-GGA Exchange-Correlation Functional
td-mpw1pw	TDDFT mPW1PW Hyb-GGA Exchange-Correlation Functional
mpw1pw-d3bj2b
mpw1pw-d3bjatm
mpw1pw-d3zero2b
mpw1pw-d3zeroatm
mpw3lyp	mPW3LYP Hyb-GGA Exchange-Correlation Functional
td-mpw3lyp	TDDFT mPW3LYP Hyb-GGA Exchange-Correlation Functional
mpw3pw	mPW3PW Hyb-GGA Exchange-Correlation Functional
td-mpw3pw	TDDFT mPW3PW Hyb-GGA Exchange-Correlation Functional
mpwb1k	mPWB1K Hyb-GGA Exchange-Correlation Functional
td-mpwb1k	TDDFT mPWB1K Hyb-GGA Exchange-Correlation Functional
mpwb1k-d3bj2b
mpwb1k-d3bjatm
mpwb1k-d3zero2b
mpwb1k-d3zeroatm
mpwlyp1m	mPWLYP1M Hyb-GGA Exchange-Correlation Functional
td-mpwlyp1m	TDDFT mPWLYP1M Hyb-GGA Exchange-Correlation Functional
mpwlyp1w	mPWLYP1W GGA Exchange-Correlation Functional
td-mpwlyp1w	TDDFT mPWLYP1W GGA Exchange-Correlation Functional
mpwpw	mPWPW GGA Exchange-Correlation Functional
td-mpwpw	TDDFT mPWPW GGA Exchange-Correlation Functional
n12	N12 nonseparable GGA Exchange-Correlation Functional
td-n12	TDDFT N12 nonseparable GGA Exchange-Correlation Functional
n12-d3bj2b
n12-d3bjatm
n12-d3zero2b
n12-d3zeroatm
n12-sx	N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional
td-n12-sx	TDDFT N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional
n12-sx-d3bj2b
n12-sx-d3bjatm
n12-sx-d3zero2b
n12-sx-d3zeroatm
o3lyp	O3LYP Hyb-GGA Exchange-Correlation Functional
td-o3lyp	TDDFT O3LYP Hyb-GGA Exchange-Correlation Functional
o3lyp-d3bj2b
o3lyp-d3bjatm
o3lyp-d3zero2b
o3lyp-d3zeroatm
oblyp-d
op-pbe	BP86 GGA Exchange-Correlation Functional
td-op-pbe	TDDFT BP86 GGA Exchange-Correlation Functional
opbe-d
opwlyp-d
otpss-d
pbe	PBE GGA Exchange-Correlation Functional
td-pbe	TDDFT PBE GGA Exchange-Correlation Functional
pbe-d3bj2b
pbe-d3bjatm
pbe-d3mbj2b
pbe-d3mbjatm
pbe-d3mzero2b
pbe-d3mzeroatm
pbe-d3zero2b
pbe-d3zeroatm
pbe-nl	PBE GGA Exchange-Correlation Functional
pbe-sol	Perdew, Burke & Ernzerhof exchange (solids)
td-pbe-sol	TDDFT Perdew, Burke & Ernzerhof exchange (solids)
pbe-sol-d3bj2b
pbe-sol-d3bjatm
pbe-sol-d3zero2b
pbe-sol-d3zeroatm
pbe0	PBE0 Hyb-GGA Exchange-Correlation Functional
td-pbe0	TDDFT PBE0 Hyb-GGA Exchange-Correlation Functional
pbe0-13	PBE0-13 Hyb-GGA Exchange-Correlation Functional
td-pbe0-13	TDDFT PBE0-13 Hyb-GGA Exchange-Correlation Functional
pbe0-2	PBE0-2 Double Hybrid Exchange-Correlation Functional
pbe0-d3bj2b
pbe0-d3bjatm
pbe0-d3mbj2b
pbe0-d3mbjatm
pbe0-d3mzero2b
pbe0-d3mzeroatm
pbe0-d3zero2b
pbe0-d3zeroatm
pbe0-dh
pbe0-dh-d3bj2b
pbe0-dh-d3bjatm
pbe0-dh-d3zero2b
pbe0-dh-d3zeroatm
pbe0-nl	PBE0-nl Hyb-GGA Exchange-Correlation Functional
pbe1w	PBE1W GGA Exchange-Correlation Functional
td-pbe1w	TDDFT PBE1W GGA Exchange-Correlation Functional
pbe50	PBE50 Hybrid GGA Exchange-Correlation Functional
td-pbe50	TDDFT PBE50 Hybrid GGA Exchange-Correlation Functional
pbeh3c	PBE Hybrid based 3C composite method with a small basis set, gCP and D3(BJ)
pbelyp1w	PBELYP1W GGA Exchange-Correlation Functional
td-pbelyp1w	TDDFT PBELYP1W GGA Exchange-Correlation Functional
pkzb	PKZB Meta-GGA XC Functional
td-pkzb	TDDFT PKZB Meta-GGA XC Functional
pkzb-d3zero2b
pkzb-d3zeroatm
ptpss	PTPSS SOS Double Hybrid XC Functional
ptpss-d3bj2b
ptpss-d3bjatm
ptpss-d3zero2b
ptpss-d3zeroatm
pw6b95	PW6B95 Hybrid Meta-GGA XC Functional
td-pw6b95	TDDFT PW6B95 Hybrid Meta-GGA XC Functional
pw6b95-d3bj2b
pw6b95-d3bjatm
pw6b95-d3zero2b
pw6b95-d3zeroatm
pw86b95	PW86B95 Hyb-GGA Exchange-Correlation Functional
td-pw86b95	TDDFT PW86B95 Hyb-GGA Exchange-Correlation Functional
pw86pbe	PW86PBE GGA Exchange-Correlation Functional
td-pw86pbe	TDDFT PW86PBE GGA Exchange-Correlation Functional
pw91	PW91 GGA Exchange-Correlation Functional
td-pw91	TDDFT PW91 GGA Exchange-Correlation Functional
pw91-d3bj2b
pw91-d3bjatm
pwb6k	PWB6K Hyb-GGA Exchange-Correlation Functional
td-pwb6k	TDDFT PWB6K Hyb-GGA Exchange-Correlation Functional
pwb6k-d3bj2b
pwb6k-d3bjatm
pwb6k-d3zero2b
pwb6k-d3zeroatm
pwpb95	PWPB95 SOS Double Hybrid XC Functional
pwpb95-d3bj2b
pwpb95-d3bjatm
pwpb95-d3zero2b
pwpb95-d3zeroatm
pwpb95-nl	PWPB95 SOS Double Hybrid XC Functional
revb3lyp	revB3LYP Hyb-GGA Exchange-Correlation Functional
td-revb3lyp	TDDFT revB3LYP Hyb-GGA Exchange-Correlation Functional
revm06-l	Revised M06-L Meta-GGA XC Functional
td-revm06-l	TDDFT Revised M06-L Meta-GGA XC Functional
revpbe	revPBE GGA Exchange-Correlation Functional
td-revpbe	TDDFT revPBE GGA Exchange-Correlation Functional
revpbe-d3bj2b
revpbe-d3bjatm
revpbe-d3zero2b
revpbe-d3zeroatm
revpbe-nl	revPBE GGA Exchange-Correlation Functional
revpbe0	revPBE0 Hybrid GGA Exchange-Correlation Functional
td-revpbe0	TDDFT revPBE0 Hybrid GGA Exchange-Correlation Functional
revpbe0-d3bj2b
revpbe0-d3bjatm
revpbe0-d3zero2b
revpbe0-d3zeroatm
revpbe0-nl	revPBE0 Hybrid GGA Exchange-Correlation Functional
revscan	Revised SCAN Meta-GGA XC Functional
td-revscan	TDDFT Revised SCAN Meta-GGA XC Functional
revscan0	Revised SCAN0 Hybrid Meta-GGA XC Functional
td-revscan0	TDDFT Revised SCAN0 Hybrid Meta-GGA XC Functional
revtpss	revised TPSS Meta-GGA XC Functional
td-revtpss	TDDFT revised TPSS Meta-GGA XC Functional
revtpss-d3bj2b
revtpss-d3bjatm
revtpss-d3zero2b
revtpss-d3zeroatm
revtpss-nl	revised TPSS Meta-GGA XC Functional
revtpssh	revTPSSh Hyb-GGA Exchange-Correlation Functional
td-revtpssh	TDDFT revTPSSh Hyb-GGA Exchange-Correlation Functional
revtpssh-d3bj2b
revtpssh-d3bjatm
revtpssh-d3zero2b
revtpssh-d3zeroatm
rpbe	RPBE GGA Exchange-Correlation Functional
td-rpbe	TDDFT RPBE GGA Exchange-Correlation Functional
rpbe-d3bj2b
rpbe-d3bjatm
rpbe-d3zero2b
rpbe-d3zeroatm
sb98-1a	SB98-1a Hyb-GGA Exchange-Correlation Functional
td-sb98-1a	TDDFT SB98-1a Hyb-GGA Exchange-Correlation Functional
sb98-1b	SB98-1b Hyb-GGA Exchange-Correlation Functional
td-sb98-1b	TDDFT SB98-1b Hyb-GGA Exchange-Correlation Functional
sb98-1c	SB98-1c Hyb-GGA Exchange-Correlation Functional
td-sb98-1c	TDDFT SB98-1c Hyb-GGA Exchange-Correlation Functional
sb98-2a	SB98-2a Hyb-GGA Exchange-Correlation Functional
td-sb98-2a	TDDFT SB98-2a Hyb-GGA Exchange-Correlation Functional
sb98-2b	SB98-2b Hyb-GGA Exchange-Correlation Functional
td-sb98-2b	TDDFT SB98-2b Hyb-GGA Exchange-Correlation Functional
sb98-2c	SB98-2c Hyb-GGA Exchange-Correlation Functional
td-sb98-2c	TDDFT SB98-2c Hyb-GGA Exchange-Correlation Functional
scan	SCAN Meta-GGA XC Functional
td-scan	TDDFT SCAN Meta-GGA XC Functional
scan-d3bj2b
scan-d3bjatm
scan-d3zero2b
scan-d3zeroatm
scan0	SCAN0 Hybrid Meta-GGA XC Functional
td-scan0	TDDFT SCAN0 Hybrid Meta-GGA XC Functional
sogga	SOGGA Exchange + PBE Correlation Functional
td-sogga	TDDFT SOGGA Exchange + PBE Correlation Functional
sogga11	SOGGA11 Exchange-Correlation Functional
td-sogga11	TDDFT SOGGA11 Exchange-Correlation Functional
sogga11-x	SOGGA11-X Hybrid Exchange-Correlation Functional
td-sogga11-x	TDDFT SOGGA11-X Hybrid Exchange-Correlation Functional
sogga11-x-d3bj2b
sogga11-x-d3bjatm
sogga11-x-d3zero2b
sogga11-x-d3zeroatm
spw92	Slater exchange
td-spw92	TDDFT Slater exchange
svwn	Slater exchange
td-svwn	TDDFT Slater exchange
t-hcth	Tau HCTH Meta-GGA XC Functional
td-t-hcth	TDDFT Tau HCTH Meta-GGA XC Functional
t-hcth-d3bj2b
t-hcth-d3bjatm
t-hcth-d3zero2b
t-hcth-d3zeroatm
t-hcthh	Hybrid Tau HCTH Meta-GGA XC Functional
td-t-hcthh	TDDFT Hybrid Tau HCTH Meta-GGA XC Functional
teter93	TETER93 Exchange-Correlation Functional
td-teter93	TDDFT TETER93 Exchange-Correlation Functional
th-fc	TH-FC GGA Exchange-Correlation Functional
td-th-fc	TDDFT TH-FC GGA Exchange-Correlation Functional
th-fcfo	TH-FCFO GGA Exchange-Correlation Functional
td-th-fcfo	TDDFT TH-FCFO GGA Exchange-Correlation Functional
th-fco	TH-FCO GGA Exchange-Correlation Functional
td-th-fco	TDDFT TH-FCO GGA Exchange-Correlation Functional
th-fl	TH-FL GGA Exchange-Correlation Functional
td-th-fl	TDDFT TH-FL GGA Exchange-Correlation Functional
th1	TH1 GGA Exchange-Correlation Functional
td-th1	TDDFT TH1 GGA Exchange-Correlation Functional
th2	TH2 GGA Exchange-Correlation Functional
td-th2	TDDFT TH2 GGA Exchange-Correlation Functional
th3	TH3 GGA Exchange-Correlation Functional
td-th3	TDDFT TH3 GGA Exchange-Correlation Functional
th4	TH4 GGA Exchange-Correlation Functional
td-th4	TDDFT TH4 GGA Exchange-Correlation Functional
tpss	TPSS Meta-GGA XC Functional
td-tpss	TDDFT TPSS Meta-GGA XC Functional
tpss-d3bj2b
tpss-d3bjatm
tpss-d3zero2b
tpss-d3zeroatm
tpss-nl	TPSS Meta-GGA XC Functional
tpssh	TPSSh Hyb-GGA Exchange-Correlation Functional
td-tpssh	TDDFT TPSSh Hyb-GGA Exchange-Correlation Functional
tpssh-d3bj2b
tpssh-d3bjatm
tpssh-d3zero2b
tpssh-d3zeroatm
tpssh-nl	TPSSh-nl Hyb-GGA Exchange-Correlation Functional
tpsslyp1w	TPSSLYP1W GGA Exchange-Correlation Functional
td-tpsslyp1w	TDDFT TPSSLYP1W GGA Exchange-Correlation Functional
tuned-cam-b3lyp	TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional
td-tuned-cam-b3lyp	TDDFT TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional
vsxc	VSXC Meta-GGA XC Functional
td-vsxc	TDDFT VSXC Meta-GGA XC Functional
vv10	VV10 GGA Exchange-Correlation Functional
td-vv10	TDDFT VV10 GGA Exchange-Correlation Functional
wb97	wB97 GGA Exchange-Correlation Functional
td-wb97	TDDFT wB97 GGA Exchange-Correlation Functional
wb97m-d3bj
wb97m-v	wB97M-V Hyb-GGA Exchange-Correlation Functional
td-wb97m-v	TDDFT wB97M-V Hyb-GGA Exchange-Correlation Functional
wb97x	wB97X Hyb-GGA Exchange-Correlation Functional
td-wb97x	TDDFT wB97X Hyb-GGA Exchange-Correlation Functional
wb97x-d
wb97x-d3
wb97x-d3bj
wb97x-d3zero2b
wb97x-d3zeroatm
wb97x-v	wB97X-V Hyb-GGA Exchange-Correlation Functional
td-wb97x-v	TDDFT wB97X-V Hyb-GGA Exchange-Correlation Functional
wpbe	PBE SR-XC Functional (HJS Model)
td-wpbe	TDDFT PBE SR-XC Functional (HJS Model)
wpbe-d3bj2b
wpbe-d3bjatm
wpbe-d3mbj2b
wpbe-d3mbjatm
wpbe-d3mzero2b
wpbe-d3mzeroatm
wpbe-d3zero2b
wpbe-d3zeroatm
wpbe0	PBE0 SR-XC Functional (HJS Model)
td-wpbe0	TDDFT PBE0 SR-XC Functional (HJS Model)
x1b95	X1B95 Hyb-GGA Exchange-Correlation Functional
td-x1b95	TDDFT X1B95 Hyb-GGA Exchange-Correlation Functional
x3lyp	X3LYP Hyb-GGA Exchange-Correlation Functional
td-x3lyp	TDDFT X3LYP Hyb-GGA Exchange-Correlation Functional
x3lyp-d3bj2b
x3lyp-d3bjatm
x3lyp-d3zero2b
x3lyp-d3zeroatm
xb1k	XB1K Hyb-GGA Exchange-Correlation Functional
td-xb1k	TDDFT XB1K Hyb-GGA Exchange-Correlation Functional
xlyp	XLYP GGA Exchange-Correlation Functional
td-xlyp	TDDFT XLYP GGA Exchange-Correlation Functional
xlyp-d3bj2b
xlyp-d3bjatm
xlyp-d3zero2b
xlyp-d3zeroatm
zlp	ZLP GGA Exchange-Correlation Functional
td-zlp	TDDFT ZLP GGA Exchange-Correlation Functional

QC_MODULE=MRCC

name

calls method in Kallay’s MRCC program [manual]

ccsd

CC through doubles [details]

ccsdt

CC through triples

ccsdtq

CC through quadruples

ccsdtqp

CC through quintuples

ccsdtqph

CC through sextuples

ccsd(t)

CC through doubles with perturbative triples [details]

ccsdt(q)

CC through triples with perturbative quadruples

ccsdtq(p)

CC through quadruples with pertubative quintuples

ccsdtqp(h)

CC through quintuples with pertubative sextuples

ccsd(t)_l

CC through doubles with asymmetric perturbative triples [details]

ccsdt(q)_l

CC through triples with asymmetric perturbative quadruples

ccsdtq(p)_l

CC through quadruples with asymmetric perturbative quintuples

ccsdtqp(h)_l

CC through quintuples with asymmetric perturbative sextuples

ccsdt-1a

CC through doubles with iterative triples (cheapest terms)

ccsdtq-1a

CC through triples with iterative quadruples (cheapest terms)

ccsdtqp-1a

CC through quadruples with iterative quintuples (cheapest terms)

ccsdtqph-1a

CC through quintuples with iterative sextuples (cheapest terms)

ccsdt-1b

CC through doubles with iterative triples (cheaper terms)

ccsdtq-1b

CC through triples with iterative quadruples (cheaper terms)

ccsdtqp-1b

CC through quadruples with iterative quintuples (cheaper terms)

ccsdtqph-1b

CC through quintuples with iterative sextuples (cheaper terms)

cc2

approximate CC through doubles [details]

cc3

approximate CC through triples [details]

cc4

approximate CC through quadruples

cc5

approximate CC through quintuples

cc6

approximate CC through sextuples

ccsdt-3

CC through doubles with iterative triples (all but the most expensive terms)

ccsdtq-3

CC through triples with iterative quadruples (all but the most expensive terms)

ccsdtqp-3

CC through quadruples with iterative quintuples (all but the most expensive terms)

ccsdtqph-3

CC through quintuples with iterative sextuples (all but the most expensive terms)

name

calls method in Stanton and Gauss’s CFOUR program [manual]

c4-scf

Hartree–Fock (HF)

c4-mp2

2nd-order Møller–Plesset perturbation theory (non-density-fitting) (MP2)

c4-mp3

3rd-order Møller–Plesset perturbation theory (MP3)

c4-mp4(sdq)

4th-order MP perturbation theory (MP4) less triples

c4-mp4

full MP4

c4-cc2

approximate coupled cluster singles and doubles (CC2)

c4-ccsd

coupled cluster singles and doubles (CCSD)

c4-cc3

approximate CC singles, doubles, and triples (CC3)

c4-ccsd(t)

CCSD with perturbative triples (CCSD(T))

c4-ccsdt

coupled cluster singles, doubles, and triples (CCSDT)

cfour

expert full control over cfour program

Examples:

>>> # [1] Coupled-cluster singles and doubles calculation with psi code
>>> energy('ccsd')

>>> # [2] Charge-transfer SAPT calculation with scf projection from small into
>>> #     requested basis, with specified projection fitting basis
>>> set basis_guess true
>>> set df_basis_guess jun-cc-pVDZ-JKFIT
>>> energy('sapt0-ct')

>>> # [3] Arbitrary-order MPn calculation
>>> energy('mp7')

>>> # [4] Converge scf as singlet, then run detci as triplet upon singlet reference
>>> # Note that the integral transformation is not done automatically when detci is run in a separate step.
>>> molecule H2 {\n0 1\nH\nH 1 0.74\n}
>>> set basis cc-pVDZ
>>> set reference rohf
>>> scf_e, scf_wfn = energy('scf', return_wfn=True)
>>> H2.set_multiplicity(3)
>>> core.MintsHelper(scf_wfn.basisset()).integrals()
>>> energy('detci', ref_wfn=scf_wfn)

>>> # [5] Run two CI calculations, keeping the integrals generated in the first one.
>>> molecule ne {\nNe\n}
>>> set basis cc-pVDZ
>>> cisd_e, cisd_wfn = energy('cisd', return_wfn=True)
>>> energy('fci', ref_wfn=cisd_wfn)

>>> # [6] Can automatically perform complete basis set extrapolations
>>> energy("CCSD/cc-pV[DT]Z")

>>> # [7] Can automatically perform delta corrections that include extrapolations
>>> # even with a user-defined extrapolation formula. See sample inputs named
>>> # cbs-xtpl* for more examples of this input style
>>> energy("MP2/aug-cc-pv([d,t]+d)z + d:ccsd(t)/cc-pvdz", corl_scheme=myxtplfn_2)

QC_MODULE=MRCC
name	calls method in Kallay’s MRCC program [manual]
ccsd	CC through doubles [details]
ccsdt	CC through triples
ccsdtq	CC through quadruples
ccsdtqp	CC through quintuples
ccsdtqph	CC through sextuples
ccsd(t)	CC through doubles with perturbative triples [details]
ccsdt(q)	CC through triples with perturbative quadruples
ccsdtq(p)	CC through quadruples with pertubative quintuples
ccsdtqp(h)	CC through quintuples with pertubative sextuples
ccsd(t)_l	CC through doubles with asymmetric perturbative triples [details]
ccsdt(q)_l	CC through triples with asymmetric perturbative quadruples
ccsdtq(p)_l	CC through quadruples with asymmetric perturbative quintuples
ccsdtqp(h)_l	CC through quintuples with asymmetric perturbative sextuples
ccsdt-1a	CC through doubles with iterative triples (cheapest terms)
ccsdtq-1a	CC through triples with iterative quadruples (cheapest terms)
ccsdtqp-1a	CC through quadruples with iterative quintuples (cheapest terms)
ccsdtqph-1a	CC through quintuples with iterative sextuples (cheapest terms)
ccsdt-1b	CC through doubles with iterative triples (cheaper terms)
ccsdtq-1b	CC through triples with iterative quadruples (cheaper terms)
ccsdtqp-1b	CC through quadruples with iterative quintuples (cheaper terms)
ccsdtqph-1b	CC through quintuples with iterative sextuples (cheaper terms)
cc2	approximate CC through doubles [details]
cc3	approximate CC through triples [details]
cc4	approximate CC through quadruples
cc5	approximate CC through quintuples
cc6	approximate CC through sextuples
ccsdt-3	CC through doubles with iterative triples (all but the most expensive terms)
ccsdtq-3	CC through triples with iterative quadruples (all but the most expensive terms)
ccsdtqp-3	CC through quadruples with iterative quintuples (all but the most expensive terms)
ccsdtqph-3	CC through quintuples with iterative sextuples (all but the most expensive terms)

name	calls method in Stanton and Gauss’s CFOUR program [manual]
c4-scf	Hartree–Fock (HF)
c4-mp2	2nd-order Møller–Plesset perturbation theory (non-density-fitting) (MP2)
c4-mp3	3rd-order Møller–Plesset perturbation theory (MP3)
c4-mp4(sdq)	4th-order MP perturbation theory (MP4) less triples
c4-mp4	full MP4
c4-cc2	approximate coupled cluster singles and doubles (CC2)
c4-ccsd	coupled cluster singles and doubles (CCSD)
c4-cc3	approximate CC singles, doubles, and triples (CC3)
c4-ccsd(t)	CCSD with perturbative triples (CCSD(T))
c4-ccsdt	coupled cluster singles, doubles, and triples (CCSDT)
cfour	expert full control over cfour program

Single-Point Energy — energy()¶

Single-Point Energy — `energy()`¶