![]() Fix missing final scfenergy for ORCA where a specific number of SCF cycles has been specified.Fix missing final scfenergy in ADF geometry optimisations.Fix problem parsing vibrational frequencies in some GAMESS-US files.Vibrational displacement vectors missing for Gaussian 09 (Björn Dahlgren).Handle coupled cluster energies in Gaussian 09 (Björn Dahlgren).Extract PES information: scanenergies, scancoords, scanparm, scannames (Edward Holland).New thermodynamic attributes: freeenergy, temperature, enthalpy (Edward Holland).New attribute atomspins extracts Mulliken and Lowdin atomic spin densities if present.New attribute atomcharges extracts Mulliken and Lowdin atomic charges if present. ![]()
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