- #Gausssum for raman license#
- #Gausssum for raman download#
Fix problem parsing vibrational frequency information in recent GAMESS (US) files (Chengju Wang). Support Firefly calculations where nmo != nbasis (Pavel Solntsev). #Gausssum for raman license#
Add more explicit license notices, and allow LGPL versions after 2.1. Handle Gaussian MO energies that are printed as a row of asterisks (Jerome Kieffer). Allow spin unrestricted calculations to use the fragment MO overlaps correctly for the MPA and CDA calculations. ORCA scfenergies not parsed if COSMO solvent effects included. 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. 
Support ONIOM calculations in Gaussian (Karen Hemelsoet). 
For help, email or what's new in these releases:
#Gausssum for raman download#
New releases of both of these are now available for download at their respective websites: and. GaussSum is a GUI that uses cclib to monitor the progress of comp chem calculations and calculate predicted spectra for comparison with experimental results.Ĭclib is the work of Adam Tenderholt, Karol Langner and myself, while GaussSum is just by me. Cclib is a Python library for parsing for analysing comp chem log files from many different QM packages.
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