Subject : Vectorized MCSCF, COLOMBUS
I would like to know which ab initio MCSCF programs are well vectorized
to run on a CRAY. ?
( My experience is that GAMESS is middly vectorized so far,
Gaussian92 CASSCF is not very sophisticated,
I going to try SIRIUS soon also on a CRAY).
I have heard that COLOMBUS is very well
vectorized and available by anonymous ftp but where ?
What I am looking for is :
A very well vectorized direct MCSCF program, with very good
convergence properties for the excited states ( if possible,
with molecular gradients which should allow geometry optimization )
Thanks in advance
e-mail : muguet -8 at 8- poly.polytechnique.fr