How to plot a smooth potential energy curves

Posted by Dongwen Zhang on September 29, 2012 at 16:26:46:

Hi,
When doing calculation of potential energy curves of doubly charged ions, I found that at the barrier top of these energy curves which is often the avoid crossing region of to potential energy surfaces, the partial optimization is hard to converge and the Curves often have a break. What should I do to make it looks well.
I have tried the setting of CIROOT under MS-CASPT2 method. By taking different roots into consideration, most of the time,I can get both energy surface and find the crossing point. But this does not always work, If the two surfaces can not crossing ,the crossing point still couldn't be found. This may due to that Molcas could only set the active space, and the configuration can not be selected manually.

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: Hi, : When doing calculation of potential energy curves of doubly charged ions, I found that at the barrier top of these energy curves which is often the avoid crossing region of to potential energy surfaces, the partial optimization is hard to converge and the Curves often have a break. What should I do to make it looks well. : I have tried the setting of CIROOT under MS-CASPT2 method. By taking different roots into consideration, most of the time,I can get both energy surface and find the crossing point. But this does not always work, If the two surfaces can not crossing ,the crossing point still couldn't be found. This may due to that Molcas could only set the active space, and the configuration can not be selected manually.

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