How To
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Geometry optimization of clusters with translational and rotational coordinates
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2 | 681 | February 19, 2021 |
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Running QM/MM via NAMD
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0 | 649 | December 24, 2020 |
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Optimization with constraint to hold atoms on a plane
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3 | 645 | December 10, 2020 |
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Orbital concepts in quantum chemistry
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0 | 671 | December 6, 2020 |
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How to compute SOCs and how to make sense out of them
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2 | 2231 | August 12, 2020 |
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Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
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2 | 2070 | July 30, 2020 |
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How to get quality graphics from IQmol
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0 | 2589 | July 9, 2020 |
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How to simulate valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT and MOM
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0 | 829 | July 6, 2020 |
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How to simulate X-ray absorption spectroscopy (XAS) with TDDFT
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0 | 1446 | July 6, 2020 |
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How to use single precision in CC/EOM-CC calculations
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0 | 553 | July 4, 2020 |
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How to troubleshoot EOM calculations
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0 | 603 | July 3, 2020 |