Construction of GTOs from exponents and coefficients in PySCF #2683
-
|
Hi everyone, as part of a private project I am currently trying to reconstruct the gto.eval_ao function. That requires me to manually build the GTOs associated with the respective basis sets. When I construct the GTOs according the formula stated here, they don't Match the ones provided from PySCF. Is PySCF using another formula under the hood? Thank you! |
Beta Was this translation helpful? Give feedback.
Replies: 3 comments
-
|
Do you mean the GTOs in Cartesian coordinates do not match the ones provided from PySCF? |
Beta Was this translation helpful? Give feedback.
-
|
Except s and p functions, the Cartesian GTO is not normalized in pyscf. It might be the source of difference. Do you find the difference is a ratio such as |
Beta Was this translation helpful? Give feedback.
-
|
Hi @neutronengas , thanks for your question. Has it been answered? |
Beta Was this translation helpful? Give feedback.
Except s and p functions, the Cartesian GTO is not normalized in pyscf. It might be the source of difference. Do you find the difference is a ratio such as
sqrt(4*pi/5),sqrt(4*pi/15), or other factors in https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics ? Theeval_gtofunction does not include these factors. Actually, so are the integrals provided by the mol.intor('intxxx_cart') functions.