Property¶

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

Function to compute various properties.

Aliases :	prop()
Returns:	none.

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.

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'])