MOLPRO version 94.1 --- April 1994
==================================

Version 94 of MOLPRO should be installed afresh; patches from 92.x are
not available.

To install MOLPRO:

Put all molpro94.* files and "unpack_molpro" into your home or other directory.

If the distribution  files are compressed, do 

uncompress *.Z

then unpack files using 

./unpack_molpro

Set PATH to molpro94/bin (in your .profile or .cshrc files)
then install program using

makeall

This should install everything. On a lightly loaded IBM RS6000/250, this takes
85 CPU minutes and 100 real minutes.

Edit the file molpro94/bin/molpro.rc; in particular, change the directory
given after -d to your biggest scratch directory.

Verify correct installation by running the testjob suite through the command

maketest

On slow machines, this can take a long time (IBM RS6000/250: 120 CPU minutes).
For a quick but non-exhaustive test, do

cd molpro94/testjobs; molpro h2o_vdz.test

and examine h2o_vdz.out to ensure that you see near the end a line of the form

 H2O_VDZ: No errors, max error for energy=4.94027574D-09, max error for dipole=4.85110763D-09  

For more instructions see molpro94/doc/install.tex

Features and changes:
=====================

* Limited data and restart compatibility with MOLPRO92.

* Support for new architecture types: Fujitsu VP, DEC Alpha (OSF).

* Rewritten input parser allowing much more flexibility. A large superset
  of MOLPRO92 input is still accepted.

* New geometry input in terms of standard Z-matrix. The most important
  types of geometry input from MOLPRO92 are still available.

* Simplified basis set input.

* Kohn-Sham density-functional theory.

* Coupled cluster theory for ROHF reference functions (RCCSD, UCCSD),
  together with perturbative corrections for triple excitations (RCCSD(T),
  RCCSD[T], RCCSD-T).

* Numerical gradients and non-adiabatic coupling elements.

* Considerable reorganization of the CI program in preparation for
  future enhancements of closed shells. However, the program is still
  data- and restart-compatible with MOLPRO92.

These and other changes are described in the transition document
molpro94/doc/molpro94.tex. The full manual is in molpro94/doc/manual.tex.

Please report any problems to 

werner@tc2.chemie.uni-bielefeld.de
or
P.J.Knowles@sussex.ac.uk