B..7 New features of MOLPRO2002.6

Relative to version 2002.1, there are the following changes and additions:
  1. Support for IA-64 Linux systems (HP and NEC) and HP-UX 11.22 for IA-64 (Itanium2).
  2. Support for NEC-SX systems.
  3. Support for IBM-power4 systems.
  4. Modified handling of Molpro system variables. The SET command has changed (see sections 8 and 8.4) .
  5. The total charge of the molecule can be specified in a variable CHARGE or on the WF card (see section 4.9) .
  6. Improved numerical geometry optimization using symmetrical displacement coordinates (see sections 45.2 and 46) .
  7. Improved numerical frequency calculations using the symmetry (AUTO option (see section 47) .


molpro@molpro.net 2018-10-20