Code: Select all
---[v2.13.324]---
* Fixed some problems with the 'egaussian' utility responsible for grabbing
energies out of GAUSSIAN output files. It now (1) works with GAUSSIAN09, (2)
grabs the energies corresponding to the *optimized* geometry for calculations
involving structural optimization, and (3) allows '#P' to flag verbose output
in addition to '#p'.
-- Blazej Jaworowski, 2014-03-30
---[v2.13.316]---
* The GAUSSIAN --> CASINO converter could not deal with calculations involving
geometry optimization, as it erroneously grabbed the initial nuclear-nuclear
repulsion energy from the Gaussian output file rather the final one. This led
to CASINO whining about inconsistent input. Fixed.
-- Blazej Jaworowski, 2014-03-21