basis set generation in CP2K
ningz... at gmail.com
ningz... at gmail.com
Sun May 13 16:08:35 UTC 2018
Dear all CP2K experts,
I want to generate the basis set for some elements in CP2K. I have
potential and gaussian exponents, and now I need to do MOLPOT procedure to
generate the contract coefficients. Here I have a question: I find that the
contract coefficients are dependent on the initial guess
in BASIS_TEMPLATE_FILE. So how can we choose initial guess and get true
results for contract coefficients?
Best wishes,
Zhi
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