Potential energy curves calculation

Posted by Dongwen Zhang on August 23, 2012 at 05:07:23:

Hi,
I am doing some research about doubly and triply charged ions. States of these ions is very dense and there are many crossings between different energy surfaces. The input file should be take care when calculate at these crossing region. I wonder if there is a method that I can pick up the coordinates from the result of the prior point and set as the input coordinate of the next point.

As MS-CASPT2 is utilized, I think the weight of different roots should be set carefully in CASSCF module under CIroot.Could I take the energy of different root of the prior point and take this as the basis for setting of weight of different roots for next point calculation?

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: Hi, : I am doing some research about doubly and triply charged ions. States of these ions is very dense and there are many crossings between different energy surfaces. The input file should be take care when calculate at these crossing region. I wonder if there is a method that I can pick up the coordinates from the result of the prior point and set as the input coordinate of the next point. : As MS-CASPT2 is utilized, I think the weight of different roots should be set carefully in CASSCF module under CIroot.Could I take the energy of different root of the prior point and take this as the basis for setting of weight of different roots for next point calculation?

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