How to expand Basis


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Posted by Joubert Doriol Loïc on February 07, 2011 at 18:39:30:

Hello.
I am trying to run CASPT2 calculation after a 12,11 CASSCF calculation with a TZVP basis set.
I already did this calculation for a 6-31G* basis.
So I want to expand my basis set using the "&EXPBAS" program.
As explained, I used the last runfile and orbitals (from the 6-31G* basis set) which copied, and ran a new "&GATEWAY" and "&SEWARD" calculation to generate the new corresponding runfile.
But then, if I try to run EXPBAS I have the following waring before it stops : "time: command terminated abnormally."
I don't understand where does this problem come from.
Indeed the orbitals, and both runfile (with corresponding basis set) are read, and no more warns are written.
I have no more ideas after testing a lot of combinations...
Do you know where does this problem come from?
Thanks a lot,
Loïc.
PS: I am using the version 7.2 and cannot use an other


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