2
$\begingroup$

To get a deeper understanding of electronic structure methods, like Hartree-Fock, MP2, and Coupled Cluster method, there are many small programs (codes) available in Python, C++ or Fortran, for example, Daniel Crawford's website, Joshua website

Does any one know any implementation of a simple Antisymmetrized Product of Strongly-orthogonal Geminals (APSG) method (Geminal Model Chemistry) for, say, two geminals (LiH, or H4, etc.) in Python or another programing language?

I will be grateful if someone can share this type of code (implementation) to get a better understanding of geminal based methods.

Improve this question
$\endgroup$
2
  • $\begingroup$ I am not sure of the difference between strongly orthogonal geminals (SOG) and APSG, but Q-Chem has an implementation of the former. If you have access to the former, then you could at least run some calculations, but I do not think you will be able to access the actual source code. See this page of the manual. $\endgroup$
    – jheindel
    Commented Apr 27, 2019 at 21:31
  • $\begingroup$ Possibly related, here is an implementation of the Antisymmetric Product of 1 reference-orbital Geminals (AP1roG). $\endgroup$
    – jjgoings
    Commented May 15, 2019 at 17:12

0

Reset to default