CCL: GAMESS: problem with G3 calc on calcium
- From: "Victor M. Rosas-Garcia"
<vrosas-$-fcq.uanl.mx>
- Subject: CCL: GAMESS: problem with G3 calc on calcium
- Date: Wed, 5 Nov 2008 17:04:59 -0500
Sent to CCL by: "Victor M. Rosas-Garcia" [vrosas[]fcq.uanl.mx]
Hello everybody,
I tried to run a G3MP2 calculation on calcium carbonate (using GAMESS-US), and
the job finished with the following error message:
NO SO COUPLING DATA FOR ATOM #6
where atom #6 is calcium. I believe the "SO" refers to some
spin-orbit constant that GAMESS is missing. Are there any suggestions on how to
fix this?
Thanx
Prof. Victor M. Rosas-Garcia
School of Chemical Sciences tel: 52-81-8329-4010 ext. 6253
Autonomous University of Nuevo Leon e-mail: vrosas##fcq.uanl.mx
San Nicolas de los Garza, NL
Mexico