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* Added molecules of caffeine, mdma, ethanol and N2 * Fixing molecules * Removing from wrong folder --------- Co-authored-by: Nikita Vasilic <n.vasilic@student.tue.nl>
* Initial commit UHF * Adding caching of Fgamma values * Adding O2 and adding unit test for UHF * Initial commit calculating atomic energies * Adding aug-cc basis sets * Adding triple zeta and quadruple zeta basis sets * Tuning UHF routine and safeguarding post-calculation analyses to only accept RHF * Changing unit test * Updating README.md
ifilot
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Fgammafunction, providing ~15-20% performance boost