[molpro-user] optimizing reference wavefunction II

Ramon Hernandez ramon at uaem.mx
Thu May 20 17:21:59 BST 2010


 Hi,

 this is a follow up to a query I posted a few weeks ago regarding problems
with
 optimizing the reference wavefunction in a post multi calculation such as
mrci or rs2c.

 I attach input and output.

 I believe expert advice is necessary in this case !!

 Thanks in advance

 Ramón

 P.S. The program(rs2c or mrci) exits suggesting to increase MAXITI but
doing that does not
 help ...
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20100520/6b45ea4f/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: o8pru.inp
Type: chemical/x-gamess-input
Size: 1322 bytes
Desc: not available
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20100520/6b45ea4f/attachment.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: o8pru.out
Type: application/octet-stream
Size: 463484 bytes
Desc: not available
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20100520/6b45ea4f/attachment.obj>


More information about the Molpro-user mailing list