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#1 2022-05-20 15:17:44

stratis
Member
Registered: 2022-05-20
Posts: 1

Functional form of ANO-RCC-VTZP & Orbital optimization

Hello everyone,

My team is using OpenMOLCAS and I am trying to understand the ANO-RCC-VTZP basis that we are using for our calculations. Could someone provide me with a paper/review that provides the functional form for the ANO-RCC-VTZP basis? I am looking for a mathematical expression explicitly stating what kind of functions we are using to build this basis. My question stems from our effort to create a model that will output suggested orbitals but we will need to convert the output to an SCFORB file. For that, we will need to make sure that the our raw data is converted to the appropriate contraction coefficients and exponents according to the atomic basis which in our case is the ANO-RCC-VTZP. Lastly, what is the optimization algorithm used by OpenMOLCAS to determine the correct contraction coefficients and exponents for a given atomic basis?

Thank you!

Yorgos

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