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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#options_for_f12_calculations|F12 projector option]] is added to the PNO-LCCSD program. A new [[local_correlation_methods_with_pair_natural_orbitals_pnos#options_for_f12_calculations|F12 projector option]] is added to the PNO-LCCSD program.
-Different F12 geminal exponents for valence, core-valence, and core-core orbitals are now supported.+Different F12 geminal exponents for valence, core-valence, and core-core pairs are now supported.
 See [[explicitly_correlated_methods#options|GEM_BETA]] for details. See [[explicitly_correlated_methods#options|GEM_BETA]] for details.
 +
 +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.