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Merge pull request #13 from marm314/master

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HFB SCF
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Pierre-Francois Loos 2025-02-12 22:52:52 +01:00 committed by GitHub
commit 3425e51a03
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2 changed files with 5 additions and 3 deletions
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4
input/methods.default
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@ -1,5 +1,5 @@
# RHF UHF GHF ROHF
F F F F
# RHF UHF GHF ROHF HFB
F F F F F
# MP2 MP3
F F
# CCD pCCD DCD CCSD CCSD(T)

4
input/options.default
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@ -15,4 +15,6 @@
# ACFDT: AC Kx XBS
F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA
F F F F T
F F F F T
# HFB: temperature sigma chem_pot_HF restart_HFB
0.05 1.00 T F