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octopus_tutorials
octopus_tutorials Public archiveTutorials of (TD)DFT calculations within Octopus
Roff 1
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horton-part
horton-part PublicA Python package for partitioning molecular density into atomic contribution.
Python 1
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Gaussium
Gaussium PublicForked from ChiCheng45/Gaussium
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
Python
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XtalComp
XtalComp PublicForked from alliepiper/XtalComp
Compare two descriptions of crystal structures to see if the have the same underlying structure
C
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