Molpro interface

Difference between revisions from 2010/06/17 14:42 and 2010/06/16 16:18.

Interface to [Molpro 2009|http://www.molpro.net] (Comercial).

!Versions supported
The interface was developed for Molpro 2009, compatibility with earlier version is not known.

!Methods
specified by method keyword:
* hf
* dft
* mp2
* mp2half
* mp3
* ccsd
* ccsdt - means CCSD(T)


!Keywords
* mem
* charge
* method
* basisset
* basisset_elements
* molpro_basis_file
* density_fitting
* auxiliary_basis
* functional
* energy_decomposition
* scf_limit
* solvent_model
* solvent_epsilon
* use_old_results