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jjgoings / McMurchie-Davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
BSD 3-Clause "New" or "Revised" License
78 stars 17 forks source link

Created huckel folder containing the python file huckelmot which cont… #27

Closed kekeedme closed 3 months ago

kekeedme commented 3 months ago

…ains the functions to perform a basic huckel-type calculation. The folder also contains a README file which describes how to use, and what to expect from the program

jjgoings commented 3 months ago

LGTM! Thanks!

kekeedme commented 3 months ago

Thanks Josh!