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Multipole moment changes and QDO addition #85

Merged
merged 5 commits into from
Aug 12, 2024
Merged

Multipole moment changes and QDO addition #85

merged 5 commits into from
Aug 12, 2024

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jacharrym
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…pha orbitals only! and it consists on taking the original alpha homo orbitals and adding 0.25 of lumo.

What I was thinking before???
Added the external electric field potential with the fixed charges.
Included the E+A species for the mixed density guess
…les.

Inspired on the paper:
M. Sadhukhan and F. R. Manby, “ Quantum mechanics of Drude oscillators with full Coulomb interaction,” Phys. Rev. B 94, 115106 ( 2016). 10.1103/physrevb.94.115106
but extended for molecular orbitals instead of atomic orbitals (apparently)
Added two tests for BOA and APMO.
@jacharrym jacharrym requested a review from fsmoncadaa August 12, 2024 12:59
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Nice :)

@fsmoncadaa fsmoncadaa merged commit c940da3 into master Aug 12, 2024
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@jacharrym jacharrym deleted the tcp branch August 12, 2024 16:04
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2 participants