Optimize

optimize(name[, func, mode, dertype, molecule])[source]
Function to perform a geometry optimization.
Aliases :  opt() 
Returns:  (float) Total electronic energy of optimized structure in Hartrees. 
Psi variables:  
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 
mp2 
2ndorder MollerPlesset perturbation theory (MP2) 
ccsd 
coupled cluster singles and doubles (CCSD) 
ccsd(t) 
CCSD with perturbative triples 
eomccsd 
equation of motion (EOM) CCSD 
Parameters: 
 name (string) –
'scf'  'dfmp2'  '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.