Single-Point Energy — energy()

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)