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Composite QM methods
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1
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897
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October 11, 2020
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Unable to allocate requested memory in mega_alloc
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1
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1368
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October 10, 2020
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AIMD for reaction
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2
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1154
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October 9, 2020
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How to set up a QM/MM-Ewald calculation
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1
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1120
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September 8, 2020
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QM/MM energies within ONIOM and Janus schemes
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2
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1546
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September 4, 2020
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How to compute SOCs and how to make sense out of them
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2
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4984
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August 12, 2020
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QM/MM optimization
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3
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1264
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August 11, 2020
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Size of molecular systems for NTOs analysis in TPA
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6
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1077
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August 10, 2020
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Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
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2
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4278
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July 30, 2020
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How to get quality graphics from IQmol
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0
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4759
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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
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1546
|
July 6, 2020
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How to simulate X-ray absorption spectroscopy (XAS) with TDDFT
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0
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2361
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July 6, 2020
|
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Is FNO approximation applicable to EOM-EE-CCSD?
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2
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969
|
July 7, 2020
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Resonances with projected-CAP
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1
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797
|
July 7, 2020
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What to do if Q-Chem can't determine orbital irrep?
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1
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1912
|
July 5, 2020
|
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How to plot diffuse orbitals in IQmol?
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1
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1213
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July 4, 2020
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How to use single precision in CC/EOM-CC calculations
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0
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1099
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July 4, 2020
|
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How to troubleshoot EOM calculations
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0
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1242
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July 3, 2020
|
|
Welcome to Q-Chem Talk
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3
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2443
|
November 22, 2024
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|
Announcing Q-Chem 5.3
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0
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1626
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July 1, 2020
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