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Re^3: Appropriate geometry data to calculation of spin-orbit coupling constant

Pedro Silva
pedros@ufp.pt


>Dear Pedro S,
> ??I had used the PcGamess and Crossing2004 to search the minimum-energy crossing point




I am not acquainted with Crossing2004, and a quick Google search did not turn up any references in English... What is that program, and how can it be obtained?

>(MECP),  but I found that the Difference Gradient of the two MECPs are very differently,

>although the geometry the MECPs are very simple. So, my question is, which data is more

What do you mean by "the geometry the MECPs are very simple" ?

Pedro

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