[molpro-user] Selection of virtual orbitals for CASSCF calculations

GOURLAOUEN Christophe christophe.gourlaouen at cea.fr
Tue Feb 24 15:10:21 GMT 2009

Dear Molpro users,


I am new in doing CASSCF calculations, and I am studying Gadolinium
water complex, [Gd(H2O)]3+. The calculation seems to perform well and
converge properly to the f7 ground state. In a first attempt I put in my
active space only the half filled 5f and the empty 6d and 7s orbitals of
gadolinium which are the lowest virtual orbitals. However checking the
final orbitals it seems that molpro did not took these orbitals but
others which are extra f or even g orbitals much higher in energy than
those expected. What are the criteria on which Molpro choose the active
virtual orbitals? Is it possible to force the program to use other
criteria (energetic order)?


Input and Output files are in attachment


Thanks for help

Best regards,


Christophe Gourlaouen






-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20090224/65fc62c9/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: gdoh2.input
Type: application/octet-stream
Size: 488 bytes
Desc: gdoh2.input
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20090224/65fc62c9/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: gdoh2.out
Type: application/octet-stream
Size: 129152 bytes
Desc: gdoh2.out
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20090224/65fc62c9/attachment-0001.obj>

More information about the Molpro-user mailing list