polyluxus/tools-for-g09.bash

Issues

• Make scripts look for formatted checkpointfile if no checkpointfile is found

  #13 opened 6 years ago by polyluxus
  1

• Implement shortcut for utility freqchk in wrapper

  #14 opened 6 years ago by polyluxus
  1

• implement shortcut for testrt

  #19 opened 6 years ago by polyluxus
  1

• g09.getenergy issues silly error when no com found

  #23 opened 6 years ago by polyluxus
  0

• Conversion error in Open Babel fails g09.chk2xyz

  #4 opened 6 years ago by polyluxus
  1

• freqwrite must recognise `gen` keyword

  #20 opened 7 years ago by polyluxus
  1

• g09.chk2xyz -f issues a silly error when no checkpoint files are found

  #18 opened 7 years ago by polyluxus
  0

• g09.freqinput double dot without T or p

  #16 opened 7 years ago by polyluxus
  0

• g09.propnbo6 doesn't use ending for archive file

  #17 opened 7 years ago by polyluxus
  0

• collating the route section wrecks temperature and pressure

  #11 opened 7 years ago by polyluxus
  0

• memory issue with interactive calculations using g09.wrapper

  #6 opened 7 years ago by polyluxus
  1

• Wavefunction file creation (wfx, wfn)

  #7 opened 7 years ago by polyluxus
  1