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Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
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5
|
1889
|
August 7, 2021
|
|
Simulating core photoelectron spectroscopy using the equation-of-motion coupled-cluster method for ionization potentials with the frozen-core and core-valence-separation approximations ((fc)-CVS-EOM-IP-CC)
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12
|
1148
|
June 17, 2021
|
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Studying Molecules under External Pressure with the DISTORT module of Q-Chem
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1
|
1544
|
June 15, 2021
|
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How to compute photoionization cross sections
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4
|
852
|
June 2, 2021
|
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How to compute Franck-Condon factors
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5
|
1932
|
June 2, 2021
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How to simulate L-edge XAS and XPS with EOM-CCSD
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1
|
690
|
March 29, 2021
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Geometry optimization of clusters with translational and rotational coordinates
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2
|
709
|
February 19, 2021
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Running QM/MM via NAMD
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0
|
669
|
December 24, 2020
|
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Optimization with constraint to hold atoms on a plane
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3
|
687
|
December 10, 2020
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Orbital concepts in quantum chemistry
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0
|
702
|
December 6, 2020
|
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How to compute SOCs and how to make sense out of them
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2
|
2357
|
August 12, 2020
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Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
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2
|
2190
|
July 30, 2020
|
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How to get quality graphics from IQmol
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0
|
2743
|
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
|
856
|
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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1524
|
July 6, 2020
|
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How to use single precision in CC/EOM-CC calculations
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0
|
573
|
July 4, 2020
|
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How to troubleshoot EOM calculations
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0
|
632
|
July 3, 2020
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