MOLPRO patch 96.3 --- 9/8/96
============================

Because there have been a number of complex internal changes to MOLPRO,
version 96.3 is being distributed as a complete installation, rather than
a sequence of patches, with the recommendation that it is built and
installed from scratch.

Changes in this version include:

Facility to export/import MOLPRO file records to/from fortran binary files.

Improved gradient program (Alaska by R. Lindh), allowing generally contracted 
basis sets.  At present, frozen-core and state-averaged MCSCF gradients and 
non-adiabatic coupling elements can not be used with this new code, but will 
eventually be implemented. At present, the new code is used automatically if 
generally contracted basis sets are present. The defaults can be overwritten 
by setting the variable GRADTYP either to ALASKA or CADPAC (see manual).

A completely new geometry optimizer including a combination of Lindh's Model 
Hessian [CPL 241. 423 (1995)] and Pulay's natural internal coordinates 
[JACS 114, 8191 (1992)] has been developed. The Model Hessian can also be
used with local internal coordinates or Z-matrix coordinates. Various 
optimization methods like GDIIS and Rational Funtion are included. The 
convergence properties are much improved. For the Baker test suite of 30 
molecules (J. Comp. Chem. 14, 1085 (1993)], the iteration count is now 
about 190 as compared to > 600 for the old optimizer. The input for the 
optimizer has changed. Please refer to the manual for more details.

Direct SCF. This is invoked by using INTD instead of INT. The present program
works for closed-shell (HF), open-shell (RHF, UHF), and density functional
methods (KS, RKS). It is still in an experimental stage and will probably
be improved in later versions. 

New AV5Z basis for hydrogen. This basis has been changed recently (April 96)
by Th. Dunning et al. In order to avoid confusion, use of AV5Z will stop
the program and give a message. Please use AV5ZO (old basis) or AV5ZN (new
basis) instead. These are aliases for AV5Z for all other atoms. 

Spin-coupled (and more general) valence bond wavefunctions, including both
VB analysis of CASSCF wavefunctions and also full energy optimization of VB
wavefunctions (T. Thorsteinsson, D. L. Cooper). (beta test)

Various compilation and other minor problems fixed.
=======================================

Known problems:
===============

BMAT coordinates in geometry optimizer give failure on Cray; this causes
the test job h2o_opt to fail.

isobutene_mp2 test job fails on Cray

=======================================

A mechanism for tracking problem reports has now been set up. Please direct
all such reports to molpro-support@tc.bham.ac.uk rather than any particular
individual.