Optimize

optimize(name[, func, mode, dertype, molecule])

Function to perform a geometry optimization.

Aliases :opt() Returns:(float) Total electronic energy of optimized structure in Hartrees. Psi variables:

CURRENT ENERGY

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
scf	Hartree–Fock (HF) or density functional theory (DFT)
dcft	density cumulant functional theory
omp2	orbital-optimized second order Moller–Plesset perturbation theory
mp2	2nd-order Moller-Plesset perturbation theory (MP2)
df-mp2	MP2 with density fitting
conv-mp2	conventional MP2 (non-density-fitting)
ccsd	coupled cluster singles and doubles (CCSD)
ccsd(t)	CCSD with perturbative triples
eom-ccsd	equation of motion (EOM) CCSD

name	calls method
b3lyp	B3LYP Hybrid-GGA Exchange-Correlation Functional
b3lyp-chg	B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Chai and Head-Gordon Dispersion Correction
b3lyp-d	B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
b3lyp-d1	B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction
b3lyp-d3	B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
b3lyp-d3bj	B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
b3_x	Becke88 GGA Exchange (B3LYP weighting)
b88_x	Becke88 GGA Exchange
b97-0	B97-0 Hybrid-GGA Exchange-Correlation Functional
b97-1	B97-1 Hybrid-GGA Exchange-Correlation Functional
b97-2	B97-2 Hybrid-GGA Exchange-Correlation Functional
b97-d	B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
b97-d3	B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
b97-d3bj	B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
blyp	BLYP GGA Exchange-Correlation Functional
blyp-d	BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
blyp-d1	B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction
blyp-d3	BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
blyp-d3bj	BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
bp86	BP86 GGA Exchange-Correlation Functional
bp86-d	BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
bp86-d1	B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction
bp86-d3	BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
bp86-d3bj	BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
ft97	FT97 GGA Exchange-Correlation Functional
ft97b_x	Filitov and Theil 1997 Exchange
ft97_c	FT97 Correlation (Involves Ei functions)
hcth	HCTH Pure-GGA Exchange-Correlation Functional
hcth120	HCTH120 Pure-GGA Exchange-Correlation Functional
hcth120-d3	HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
hcth120-d3bj	HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
hcth147	HCTH147 Pure-GGA Exchange-Correlation Functional
hcth407	HCTH407 Pure-GGA Exchange-Correlation Functional
hf+d	w/ Podeszwa and Szalewicz Dispersion Correction
lyp_c	LYP Correlation
m05	Heavily Parameterized Hybrid Meta-GGA XC Functional
m05-2x	Heavily Parameterized Hybrid Meta-GGA XC Functional
m05-2x-d3	Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
m05-d3	Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
p86_c	P86 Correlation (PZ81 LSDA + P86 GGA)
pbe	PBE GGA Exchange-Correlation Functional
pbe-d	PBE GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
pbe-d1	PBE GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction
pbe-d3	PBE GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
pbe-d3bj	PBE GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
pbe0	PBE0 Hybrid GGA Exchange-Correlation Functional
pbe0-d	PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
pbe0-d3	PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
pbe0-d3bj	PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
pbesol_x	PBEsol GGA Exchange Hole (Parameter Free)
pbe_c	PBE Correlation
pbe_x	PBE GGA Exchange Hole (Parameter Free)
pw91	PW91 GGA Exchange-Correlation Functional
pw91_c	PW91 Correlation
pw91_x	PW91 Parameterized GGA Exchange
pw92_c
pz81_c	PZ81 Correlation
rpbe_x	RPBE GGA Exchange Hole (Parameter Free)
sogga	Second Order GGA Exchange-Correlation Functional
sogga_x	Second Order GGA Exchange Hole (Parameter Free)
svwn	SVWN3 (RPA) LSDA Functional
s_x	Slater LSDA Exchange
vwn3rpa_c	VWN3 (RPA) LSDA Correlation
vwn3_c	VWN3 LSDA Correlation
vwn5rpa_c	VWN5 (RPA) LSDA Correlation
vwn5_c	VWN5 LSDA Correlation
dldf	Dispersionless Hybrid Meta-GGA XC Functional
dldf+d	Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction
dldf+d09	Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction
wb88_x	B88 Short-Range GGA Exchange (HJS Model)
wb97	Parameterized LRC B97 GGA XC Functional
wb97x	Parameterized Hybrid LRC B97 GGA XC Functional
wb97x-d	Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion w/ Chai and Head-Gordon Dispersion Correction
wblyp	BLYP SR-XC Functional (HJS Model)
wpbe	PBE SR-XC Functional (HJS Model)
wpbe0	PBE0 SR-XC Functional (HJS Model)
wpbe_x	PBE Short-Range GGA Exchange (HJS Model)
wpbesol	PBEsol SR-XC Functional (HJS Model)
wpbesol0	PBEsol0 SR-XC Functional (HJS Model)
wpbesol_x	PBEsol Short-Range GGA Exchange (HJS Model)
wsvwn	LSDA SR-XC Functional
ws_x	Slater Short-Range LSDA Exchange

Warning

For the present, file intco.dat is lodged in the submission directory and defines the internal coordinates for an optimization. Thus, it is unsafe to run multiple optimizations from a single directory. Also, intco.dat can linger, so, unless you’ve deliberately constructed it, be sure to clear it out before starting a new 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.

Parameters:

• name (string) –

  'scf' || 'df-mp2' || 'ci5' || etc.

  First argument, usually unlabeled. Indicates the computational method to be applied to the database. May be any valid argument to driver.energy().

• func (function) –

  gradient || 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 keyword opt_func instead of func.

• mode (string) –

  'continuous' || 'sow' || 'reap'

  For a finite difference of energies optimization, indicates whether the calculations required to complete the optimization are to be run in one file ('continuous') or are to be farmed out in an embarrassingly parallel fashion ('sow'/'reap'). For the latter, run an initial job with 'sow' and follow instructions in its output file.

• dertype (dertype) –

  'gradient' || 'energy'

  Indicates whether analytic (if available) or finite difference optimization is to be performed.

• molecule (molecule) –

  h2o || etc.

  The target molecule, if not the last molecule defined.

Examples :

>>> # [1] Analytic scf optimization
>>> optimize('scf')

>>> # [2] Finite difference mp3 optimization
>>> opt('mp3')

>>> # [3] Forced finite difference ccsd optimization
>>> optimize('ccsd', dertype=1)

For further discussion of geometry optimization, see Sec. Geometry Optimization.