+
Skip to content

Conversation

susilehtola
Copy link
Contributor

This PR implements the fitted version of the superposition of atomic potentials guess (#564), which only requires three-center two-electron integrals.

Things that are still missing:

  1. proper normalization of the contraction coefficients. The contraction coefficients should not be normalized by PySCF; instead, the input coefficients should be kept as is. They should sum to -Z, the negative of the nuclear charge. Then, before the integrals are calculated, the coefficients c_p just have to be multiplied with (\alpha_p / pi)^{3/2} so that the density primitives are normalized.
  2. handling of ghost atoms; they should be skipped altogether in the auxiliary basis

@susilehtola
Copy link
Contributor Author

I'd appreciate help for the missing pieces.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant

点击 这是indexloc提供的php浏览器服务,不要输入任何密码和下载