optimize¶
- psi4.driver.optimize(name, **kwargs)[source]¶
Function to perform a geometry optimization.
- Aliases:
opt()
- Returns:
float – Total electronic energy of optimized structure in Hartrees.
- Returns:
(float,
Wavefunction
) – energy and wavefunction when return_wfn specified.- Raises:
psi4.driver.OptimizationConvergenceError
if GEOM_MAXITER exceeded without reaching geometry convergence.- PSI variables:
- Parameters:
name (str) –
'scf'
||'mp2'
||'ci5'
|| etc.First argument, usually unlabeled. Indicates the computational method to be applied to the database. May be any valid argument to
psi4.driver.energy()
.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.return_history (boolean) –
'on'
|| \(\Rightarrow\)'off'
\(\Leftarrow\)Indicate to additionally return dictionary of lists of geometries, energies, and gradients at each step in the optimization.
engine (str) –
\(\Rightarrow\)
'optking'
\(\Leftarrow\) ||'geometric'
Indicates the optimization engine to use, which can be either Psi4’s native Optking optimizer or the GeomeTRIC program.
optimizer_keywords (dict) –
Extra options passed to the GeomeTRIC or optking optimizers
Indicates additional options to be passed to the GeomeTRIC optimizer if chosen as the optimization engine. Alternatively, can be used to set optking options that are not currently recognized by Psi4.
func (function) –
\(\Rightarrow\)
gradient
\(\Leftarrow\) ||energy
||cbs
Indicates the type of calculation to be performed on the molecule. The default dertype accesses
'gradient'
or'energy'
, while'cbs'
performs a multistage finite difference calculation. If a nested series of python functions is intended (see Function Intercalls), use keywordopt_func
instead offunc
.dertype (dertype) –
'gradient'
||'energy'
Indicates whether analytic (if available) or finite difference optimization is to be performed.
hessian_with (str) –
'scf'
||'mp2'
|| etc.Indicates the computational method with which to perform a hessian analysis to guide the geometry optimization.
Warning
Optimizations where the molecule is specified in Z-matrix format with dummy atoms will result in the geometry being converted to a Cartesian representation.
Note
Analytic gradients area available for all methods in the table below. Optimizations with other methods in the energy table proceed by finite differences.
name
calls method
efp
efp-only optimizations
scf
Hartree–Fock (HF) or density functional theory (DFT) [manual] [details]
hf
dct
density cumulant (functional) theory [manual]
mp2
2nd-order Møller–Plesset perturbation theory (MP2) [manual] [details]
mp3
3rd-order Møller–Plesset perturbation theory (MP3) [manual] [details]
mp2.5
omp2
orbital-optimized second-order MP perturbation theory [manual] [details]
omp3
orbital-optimized third-order MP perturbation theory [manual] [details]
omp2.5
oremp2
lccd
olccd
cc2
approximate coupled cluster singles and doubles (CC2) [manual] [details]
ccd
ccsd
coupled cluster singles and doubles (CCSD) [manual] [details]
ccsd(t)
eom-ccsd
equation of motion (EOM) CCSD [manual]
name
calls method DFT [manual]
b1lyp
B1LYP Hyb-GGA Exchange-Correlation Functional
b1lyp-d3bj2b
b1lyp-d3bjatm
b1lyp-d3zero2b
b1lyp-d3zeroatm
b1pw91
B1PW91 Hyb-GGA Exchange-Correlation Functional
b1wc
B1WC Hyb-GGA Exchange-Correlation Functional
b3lyp
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
b3lyps
B3LYPs Hyb-GGA Exchange-Correlation Functional
b3p86
B3P86 Hyb-GGA Exchange-Correlation Functional
b3p86-d3bj2b
b3p86-d3bjatm
b3p86-d3zero2b
b3p86-d3zeroatm
b3pw91
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
b86b95
B86B95 Hyb-GGA Exchange-Correlation Functional
b86bpbe
B86BPBE GGA Exchange-Correlation Functional
b88b95
B88B95 Hyb-GGA Exchange-Correlation Functional
b88b95-d3bj2b
b88b95-d3bjatm
b88b95-d3zero2b
b88b95-d3zeroatm
b97-0
B97-0 Hyb-GGA Exchange-Correlation Functional
b97-1
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
b97-2
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
b97-d
b97-d3bj
b97-d3mbj
b97-gga1
B97-GGA1 GGA Exchange-Correlation Functional
b97-k
B97-K Hyb-GGA Exchange-Correlation Functional
b97m-d3bj
b97m-v
B97M-V GGA Exchange-Correlation Functional
bb1k
BB1K Hyb-GGA Exchange-Correlation Functional
bhandh
BHandH Hyb-GGA Exchange-Correlation Functional
bhandhlyp
BHandHLYP Hyb-GGA Exchange-Correlation Functional
blyp
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
bmk-d3bj2b
bmk-d3bjatm
bmk-d3zero2b
bmk-d3zeroatm
bop
BOP GGA Exchange-Correlation Functional
bop-d3bj2b
bop-d3bjatm
bop-d3zero2b
bop-d3zeroatm
bp86
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
cap0
CAP0 Hyb-GGA Exchange-Correlation Functional
dldf
Dispersionless Hybrid Meta-GGA XC Functional
dldf+d09
Dispersionless Hybrid Meta-GGA XC Functional
dldf+d10
Dispersionless Hybrid Meta-GGA XC Functional
edf1
EDF1 GGA Exchange-Correlation Functional
edf2
EDF2 Hyb-GGA Exchange-Correlation Functional
ft97
FT97 GGA Exchange-Correlation Functional
gam
GAM GGA Minessota Exchange-Correlation Functional
hcth120
HCTH120 GGA Exchange-Correlation Functional
hcth120-d3bj2b
hcth120-d3bjatm
hcth120-d3zero2b
hcth120-d3zeroatm
hcth147
HCTH147 GGA Exchange-Correlation Functional
hcth407
HCTH407 GGA Exchange-Correlation Functional
hcth407-d3bj2b
hcth407-d3bjatm
hcth407-d3zero2b
hcth407-d3zeroatm
hcth407p
HCTH407P GGA Exchange-Correlation Functional
hcth93
HCTH93 GGA Exchange-Correlation Functional
hcthp14
HCTHP14 GGA Exchange-Correlation Functional
hcthp76
HCTHP76 GGA Exchange-Correlation Functional
hf
Hartree–Fock theory
hf+d
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)
hpbeint
HPBEINT Hyb-GGA Exchange-Correlation Functional
kmlyp
KMLYP Hyb-GGA Exchange-Correlation Functional
ksdt
KSDT Exchange-Correlation Functional
kt2
KT2 GGA Exchange-Correlation Functional
lda0
LDA0 Exchange-Correlation Functional
m05
M05 Meta-GGA XC Functional
m05-2x
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
m06-2x
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
m06-hf-d3zero2b
m06-hf-d3zeroatm
m06-l
M06-L Meta-GGA XC Functional
m06-l-d3zero2b
m06-l-d3zeroatm
m08-hx
Minnesota M08-HX Hybrid XC Functional
m08-hx-d3zero2b
m08-hx-d3zeroatm
m08-so
Minnesota M08-SO Hybrid XC Functional
m11-l
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
mgga_ms0
MGGA_MS0 Meta-GGA XC Functional
mgga_ms1
MGGA_MS1 Meta-GGA XC Functional
mgga_ms2
MGGA_MS2 Meta-GGA XC Functional
mgga_ms2h
MGGA_MS2h Hybrid Meta-GGA XC Functional
mgga_mvs
MGGA_MVS Meta-GGA XC Functional
mgga_mvsh
MGGA_MV2h Hybrid Meta-GGA XC Functional
mn12-l
MN12-L Meta-GGA XC Functional
mn12-l-d3bj2b
mn12-l-d3bjatm
mn12-l-d3zero2b
mn12-l-d3zeroatm
mn15
MN15 Hybrid Meta-GGA Exchange-Correlation Functional
mn15-d3bj2b
mn15-d3bjatm
mn15-l
MN15-L Meta-GGA XC Functional
mn15-l-d3zero2b
mn15-l-d3zeroatm
mohlyp
MOHLYP GGA Exchange-Correlation Functional
mohlyp2
MOHLYP2 GGA Exchange-Correlation Functional
mpw1b95
mPW1B95 Hyb-GGA Exchange-Correlation Functional
mpw1b95-d3bj2b
mpw1b95-d3bjatm
mpw1b95-d3zero2b
mpw1b95-d3zeroatm
mpw1k
mPW1K Hyb-GGA Exchange-Correlation Functional
mpw1lyp
mPW1LYP Hybrid GGA Exchange-Correlation Functional
mpw1lyp-d3zero2b
mpw1lyp-d3zeroatm
mpw1pbe
mPW1PBE Hybrid GGA Exchange-Correlation Functional
mpw1pw
mPW1PW Hyb-GGA Exchange-Correlation Functional
mpw1pw-d3bj2b
mpw1pw-d3bjatm
mpw1pw-d3zero2b
mpw1pw-d3zeroatm
mpw3lyp
mPW3LYP Hyb-GGA Exchange-Correlation Functional
mpw3pw
mPW3PW Hyb-GGA Exchange-Correlation Functional
mpwb1k
mPWB1K Hyb-GGA Exchange-Correlation Functional
mpwb1k-d3bj2b
mpwb1k-d3bjatm
mpwb1k-d3zero2b
mpwb1k-d3zeroatm
mpwlyp1m
mPWLYP1M Hyb-GGA Exchange-Correlation Functional
mpwlyp1w
mPWLYP1W GGA Exchange-Correlation Functional
mpwpw
mPWPW GGA Exchange-Correlation Functional
n12
N12 nonseparable GGA Exchange-Correlation Functional
n12-d3bj2b
n12-d3bjatm
n12-d3zero2b
n12-d3zeroatm
o3lyp
O3LYP Hyb-GGA Exchange-Correlation Functional
o3lyp-d3bj2b
o3lyp-d3bjatm
o3lyp-d3zero2b
o3lyp-d3zeroatm
oblyp-d
op-pbe
BP86 GGA Exchange-Correlation Functional
opbe-d
opwlyp-d
otpss-d
pbe
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)
pbe-sol-d3bj2b
pbe-sol-d3bjatm
pbe-sol-d3zero2b
pbe-sol-d3zeroatm
pbe0
PBE0 Hyb-GGA Exchange-Correlation Functional
pbe0-13
PBE0-13 Hyb-GGA Exchange-Correlation Functional
pbe0-d3bj2b
pbe0-d3bjatm
pbe0-d3mbj2b
pbe0-d3mbjatm
pbe0-d3mzero2b
pbe0-d3mzeroatm
pbe0-d3zero2b
pbe0-d3zeroatm
pbe0-nl
PBE0-nl Hyb-GGA Exchange-Correlation Functional
pbe1w
PBE1W GGA Exchange-Correlation Functional
pbe50
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
pkzb
PKZB Meta-GGA XC Functional
pkzb-d3zero2b
pkzb-d3zeroatm
pw6b95
PW6B95 Hybrid Meta-GGA XC Functional
pw6b95-d3bj2b
pw6b95-d3bjatm
pw6b95-d3zero2b
pw6b95-d3zeroatm
pw86b95
PW86B95 Hyb-GGA Exchange-Correlation Functional
pw86pbe
PW86PBE GGA Exchange-Correlation Functional
pw91
PW91 GGA Exchange-Correlation Functional
pw91-d3bj2b
pw91-d3bjatm
pwb6k
PWB6K Hyb-GGA Exchange-Correlation Functional
pwb6k-d3bj2b
pwb6k-d3bjatm
pwb6k-d3zero2b
pwb6k-d3zeroatm
revb3lyp
revB3LYP Hyb-GGA Exchange-Correlation Functional
revm06-l
Revised M06-L Meta-GGA XC Functional
revpbe
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
revpbe0-d3bj2b
revpbe0-d3bjatm
revpbe0-d3zero2b
revpbe0-d3zeroatm
revpbe0-nl
revPBE0 Hybrid GGA Exchange-Correlation Functional
revscan
Revised SCAN Meta-GGA XC Functional
revscan0
Revised SCAN0 Hybrid Meta-GGA XC Functional
revtpss
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
revtpssh-d3bj2b
revtpssh-d3bjatm
revtpssh-d3zero2b
revtpssh-d3zeroatm
rpbe
RPBE GGA Exchange-Correlation Functional
rpbe-d3bj2b
rpbe-d3bjatm
rpbe-d3zero2b
rpbe-d3zeroatm
sb98-1a
SB98-1a Hyb-GGA Exchange-Correlation Functional
sb98-1b
SB98-1b Hyb-GGA Exchange-Correlation Functional
sb98-1c
SB98-1c Hyb-GGA Exchange-Correlation Functional
sb98-2a
SB98-2a Hyb-GGA Exchange-Correlation Functional
sb98-2b
SB98-2b Hyb-GGA Exchange-Correlation Functional
sb98-2c
SB98-2c Hyb-GGA Exchange-Correlation Functional
scan
SCAN Meta-GGA XC Functional
scan-d3bj2b
scan-d3bjatm
scan-d3zero2b
scan-d3zeroatm
scan0
SCAN0 Hybrid Meta-GGA XC Functional
sogga
SOGGA Exchange + PBE Correlation Functional
sogga11
SOGGA11 Exchange-Correlation Functional
sogga11-x
SOGGA11-X Hybrid Exchange-Correlation Functional
sogga11-x-d3bj2b
sogga11-x-d3bjatm
sogga11-x-d3zero2b
sogga11-x-d3zeroatm
spw92
Slater exchange
svwn
Slater exchange
t-hcth
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
teter93
TETER93 Exchange-Correlation Functional
th-fc
TH-FC GGA Exchange-Correlation Functional
th-fcfo
TH-FCFO GGA Exchange-Correlation Functional
th-fco
TH-FCO GGA Exchange-Correlation Functional
th-fl
TH-FL GGA Exchange-Correlation Functional
th1
TH1 GGA Exchange-Correlation Functional
th2
TH2 GGA Exchange-Correlation Functional
th3
TH3 GGA Exchange-Correlation Functional
th4
TH4 GGA Exchange-Correlation Functional
tpss
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
tpssh-d3bj2b
tpssh-d3bjatm
tpssh-d3zero2b
tpssh-d3zeroatm
tpssh-nl
TPSSh-nl Hyb-GGA Exchange-Correlation Functional
tpsslyp1w
TPSSLYP1W GGA Exchange-Correlation Functional
vsxc
VSXC Meta-GGA XC Functional
vv10
VV10 GGA Exchange-Correlation Functional
x1b95
X1B95 Hyb-GGA Exchange-Correlation Functional
x3lyp
X3LYP Hyb-GGA Exchange-Correlation Functional
x3lyp-d3bj2b
x3lyp-d3bjatm
x3lyp-d3zero2b
x3lyp-d3zeroatm
xb1k
XB1K Hyb-GGA Exchange-Correlation Functional
xlyp
XLYP GGA Exchange-Correlation Functional
xlyp-d3bj2b
xlyp-d3bjatm
xlyp-d3zero2b
xlyp-d3zeroatm
zlp
ZLP GGA Exchange-Correlation Functional
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] Analytic hf optimization >>> optimize('hf')
>>> # [2] Finite difference mp5 optimization with gradient >>> # printed to output file >>> e, wfn = opt('mp5', return_wfn='yes') >>> wfn.gradient().print_out()
>>> # [3] Can automatically perform complete basis set extrapolations >>> optimize('MP2/cc-pV([D,T]+d)Z')
>>> # [4] 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 >>> optimize("MP2/aug-cc-pv([d,t]+d)z + d:ccsd(t)/cc-pvdz", corl_scheme=myxtplfn_2)
>>> # [5] Get info like geometry, gradient, energy back after an >>> # optimization fails. Note that the energy and gradient >>> # correspond to the last optimization cycle, whereas the >>> # geometry (by default) is the anticipated *next* optimization step. >>> try: >>> optimize('hf/cc-pvtz') >>> except psi4.OptimizationConvergenceError as ex: >>> next_geom_coords_as_numpy_array = np.asarray(ex.wfn.molecule().geometry())