NEW IN VERSION 2012.1 (April 2012)
- THERMO: revision. A minor change was made to the format of the output file (thermo.out. The electronic partition function (Qelectr) is now tabulated as a function of temperature in the main output table, along with the heat capacity, entropy, and enthalpy function. The previous format was inconvenient when more than 5 temperatures were calculated. This revision does not affect any numerical values.
- Gauss2multi: bug fix. A minor bug prevented proper creation of data files for mominert (the length units were not specified). This bug was fixed by specifying ANGS (for Ångstrom units) as default. If other units are used (e.g. Bohr), Users will need to revise the mominert.dat data files manually.
