[molpro-user] Is it possible to run a spin-orbital coupling job for 49 atom-containing system?

Yong Wang wangyong at dicp.ac.cn
Fri Jun 10 00:51:56 BST 2005

Hello! MOLPROer,

I am an new user of molpro, and I want to do some spin-orbital coupling with my model system.

It's a FeO-Porphyrin-containing reaction system, which have clear spin-state selectivity in reactivity. I want to calculate the spin-orbital coupling between two state.

So could anyone give me some advice?

Thanks in advance!

With Best Wishes!
Yours, Truely
Yong Wang
 Yong Wang
 Center for Theoretical and Computational Chemistry
 State Key Lab. of Molecular Reaction Dynamics Dalian Institute of  
 Chemical Physics, the Chinese Academy of Sciences
 Dalian 116023, P. R. China E-mail&Homepage:
 wangyong at dicp.ac.cn
 86-411-84800139 (home)
 86-411-84379352 (office)
 86-411-84675584 (fax)  

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