Property¶

property(name[, properties, molecule])[source]¶

Function to compute various properties.

Aliases :	prop()
Returns:	(float) Total electronic energy in Hartrees.

Caution

Some features are not yet implemented. Buy a developer a coffee.

This function at present handles property functions only for CC methods. Consult the keywords sections for other modules for further property capabilities.
Check that energy is actually being returned.
Check if some PSI variables ought to be set.

name	calls method
scf	Self-consistent field method(s)
cc2	2nd-order approximate CCSD
ccsd	coupled cluster singles and doubles (CCSD)
eom-cc2	2nd-order approximate EOM-CCSD
eom-ccsd	equation-of-motion coupled cluster singles and doubles (EOM-CCSD)

Parameters:

name (string) –
'ccsd' || etc.

First argument, usually unlabeled. Indicates the computational method to be applied to the system.
properties (array of strings) –
$\Rightarrow$ [] $\Leftarrow$ || ['rotation', 'polarizability', 'oscillator_strength', 'roa'] || etc.

Indicates which properties should be computed.
molecule (molecule) –
h2o || etc.

The target molecule, if not the last molecule defined.

Examples :

>>> # [1] Optical rotation calculation
>>> property('cc2', properties=['rotation'])