energy¶
- psi4.driver.energy(name, **kwargs)[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
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
mp4(sdq)
4th-order MP perturbation theory (MP4) less triples [manual] [details]
fno-mp4(sdq)
MP4 (less triples) with frozen natural orbitals [manual]
mp4
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
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
fno-acpf
ACPF with frozen natural orbitals [manual]
aqcc
fno-aqcc
AQCC with frozen natural orbitals [manual]
qcisd
fno-qcisd
QCISD with frozen natural orbitals [manual]
remp2
2nd-order retaining-the-excitation-degree MP hybrid perturbation theory [manual] [details]
oremp2
lccd
fno-lccd
LCCD with frozen natural orbitals [manual]
olccd
cc2
approximate coupled cluster singles and doubles (CC2) [manual] [details]
ccd
ccsd
coupled cluster singles and doubles (CCSD) [manual] [details]
bccd
fno-ccsd
CCSD with frozen natural orbitals [manual]
qcisd(t)
fno-qcisd(t)
QCISD(T) with frozen natural orbitals [manual]
ccsd(t)
a-ccsd(t)
CCSD with asymmetric perturbative triples (A-CCSD(T)) [manual] [details]
bccd(t)
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
fci
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)