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recent_changes [2022/04/29 10:39] qianli [New features of MOLPRO2022.2] |
recent_changes [2022/04/29 10:44] (current) qianli [New features of MOLPRO2022.2] |
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A new [[local_correlation_methods_with_pair_natural_orbitals_pnos# | A new [[local_correlation_methods_with_pair_natural_orbitals_pnos# | ||
- | Different F12 geminal exponents for valence, core-valence, | + | Different F12 geminal exponents for valence, core-valence, |
See [[explicitly_correlated_methods# | See [[explicitly_correlated_methods# | ||
+ | |||
+ | The memory usage and performance of the RS2C expectation value calculations are significantly improved. | ||
+ | The [[multireference_rayleigh_schroedinger_perturbation_theory|NOPROP]] option is added to skip the expectation value calculations. | ||
DFT options for controlling grid accuracy have been added to gmolpro. | DFT options for controlling grid accuracy have been added to gmolpro. |