Sent to CCL by: Brian Salter-Duke [brian.james.duke:gmail.com] Victor M. Rosas-Garcia vrosas+*+fcq.uanl.mx wrote:
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?
Well, a quick look at the code suggests that Spin orbital terms for atoms larger than Ar are not given. However, it seems to suggest that it should continue and assume they are zero, which for Ca they actually are. Could you please shows us the exact output for the failure?
Regards, Brian.
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, NLMexico>