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C++

cpp-d4

C++ port of DFT-D4

C++Emerging

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5

Last push

6mo ago

Recent commits

Latest commits.

Add pre-commit config (#49)
5d70861Marvin Friede6mo ago
Implementation of the charge gradient dqdr for EEQ-BC with unit test and speed up for solve without gradient (#48)
0821668Thomas3R6mo ago
Implementation of EEQ-BC and unit tests (#45)
27886eaThomas3R10mo ago
refactoring: Create class for coordination number calculation (#43)
2a4b3a4Thomas3R10mo ago
Update license for ORCA derived code (#44)
cf020c9Hagen Neugebauer12mo ago

Refactor: Move charge models to new multicharge namespace (#42)

d61715fThomas3R12mo ago

Overload get_dispersion for atom-wise energies (#41)

8a966c0Hagen Neugebauer17mo ago

Fix spacing (#40)

3895196Marvin Friede17mo ago

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