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Molpro interface
Interface to Molpro 2009 (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