How to extract overlap only? |
- Date: 2024/09/05 13:41
- Name: LZX
<171830553@smail.nju.edu.cn>
- Hello Team,
I am trying to extract only the overlap matrix from the "scfout" file. However, the "scfout" file also contains the Hamiltonian matrix (Hks), which is relatively time-consuming to compute in systems over 1000 atoms, while the overlap matrix does not require a full SCF run. Therefore, I wonder is there a way to bypass the computation of Hks and obtain the overlap matrix directly? Alternatively, is there any way to reduce the computation time for Hks without compromising the accuracy of the overlap matrix?
Regards,
LZX
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