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AIMD for reaction
|
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2
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106
|
October 9, 2020
|
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How to set up a QM/MM-Ewald calculation
|
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1
|
98
|
September 8, 2020
|
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QM/MM energies within ONIOM and Janus schemes
|
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2
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122
|
September 4, 2020
|
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How to compute SOCs and how to make sense out of them
|
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2
|
192
|
August 12, 2020
|
|
QM/MM optimization
|
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3
|
174
|
August 11, 2020
|
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Size of molecular systems for NTOs analysis in TPA
|
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6
|
119
|
August 10, 2020
|
|
Webinar 42 by István Ladjánszki: GPU Computing with Q-Chem and BrianQC
|
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0
|
96
|
August 5, 2020
|
|
Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
|
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2
|
240
|
July 30, 2020
|
|
How to get quality graphics from IQmol
|
|
0
|
204
|
July 9, 2020
|
|
How to simulate valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT and MOM
|
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0
|
125
|
July 6, 2020
|
|
How to simulate X-ray absorption spectroscopy (XAS) with TDDFT
|
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0
|
124
|
July 6, 2020
|
|
Is FNO approximation applicable to EOM-EE-CCSD?
|
|
2
|
100
|
July 7, 2020
|
|
Resonances with projected-CAP
|
|
1
|
89
|
July 7, 2020
|
|
What to do if Q-Chem can't determine orbital irrep?
|
|
1
|
165
|
July 5, 2020
|
|
If IQmol takes long to load on a Mac
|
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0
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102
|
July 5, 2020
|
|
How to plot diffuse orbitals in IQmol?
|
|
1
|
106
|
July 4, 2020
|
|
How to use single precision in CC/EOM-CC calculations
|
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0
|
85
|
July 4, 2020
|
|
How to troubleshoot EOM calculations
|
|
0
|
120
|
July 3, 2020
|
|
Announcing Q-Chem 5.3
|
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0
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152
|
July 1, 2020
|
