##

B..7 New features of MOLPRO2002.6

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

molpro@molpro.net 2019-01-21