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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.
  5. The total charge of the molecule can be specified in a variable CHARGE or on the WF card.
  6. Improved numerical geometry optimization using symmetrical displacement coordinates.
  7. Improved numerical frequency calculations using the symmetry (AUTO option.


molpro@molpro.net 2017-12-14