RagnarB83
commented
1 year ago - Surface_scan: bugfixes
- plot_spectrum: Lorentz and Voight option
- pyscf: APC option
- PES: MRCI-SOC option and bugfixes
- Reaction_FCI_Analysis: Bugfixes and DoCAS option
- initial ezFCF interface (incomplete)
- CFour interface big update: support for gradients and frequencies, DBOC correction, also density
- MRCC interface big update: support for gradients
- Multiwfn interface: cleanup and bugfixes
- Cubefile tools: new
- ORCA: bugfixes and initial orca_2json interface
- Frequencies: cleanup and bugfixes for both proj and non-proj