Saturday, 13 February 2016

computational chemistry - DFT Exchange-Correlation Two Electron Integrals


Are there any electronic structure programs that print the exchange-correlation (XC) integrals for a given DFT functional? These integrals are of the form $$\langle pq|w|rs\rangle$$ where $w$ is an XC kernel specific to a given functional and $pqrs$ label arbitrary MOs.


I'm trying to make a Python code that can do TDHF/KS, with the prior SCF done using an existing electronic structure package. I have it working fine for TDHF, but TDKS requires these XC integrals and I can't find any program that prints them (or the atomic orbital basis equivalent). Ideally, if this option exists in Gaussian or Psi4, that would be most helpful to me, but I would be interested to see if any program will print these.




No comments:

Post a Comment

readings - Appending 内 to a company name is read ない or うち?

For example, if I say マイクロソフト内のパートナーシップは強いです, is the 内 here read as うち or ない? Answer 「内」 in the form: 「Proper Noun + 内」 is always read 「ない...