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briling / qm

Code to accompany the paper "Comment on 'A new parametrizable model of molecular electronic structure'"
https://doi.org/10.1063/1.5000525
MIT License
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How could I print the scf vectors & charges & bonds in the output #3

Closed chrinide closed 5 years ago

chrinide commented 5 years ago

Hi Briling,

Thanks for your code.

I have some tests run, I want to get the scf vectors & charges & bonds in the output, like the the output file in mol dir, like CH2_m1.x.out, we can get scf vectors & charges & bonds informations.

However, I can not get it by run "qm qm_m.in CH2_m1.in"

briling commented 5 years ago

Hello,

Thanks for your interest in my work!

To get scf vectors, run ./qm qm_m.in mol/CH2_m1.in print:2 To get scf vectors along with charges and bonds, run ./qm qm_m.in mol/CH2_m1.in print:3