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

[Yong Wang]

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
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PostBox:
 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
 http://www.beam.dicp.ac.cn
 Tel&Fax:
 86-411-84800139 (home)
 86-411-84379352 (office)
 86-411-84675584 (fax)  
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