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SOC between lowest lying singlet and triplet excited state
|
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5
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1729
|
November 4, 2020
|
|
Using AMOEBA on Q-Chem (or interface Tinker/Q-Chem)
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3
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1350
|
October 30, 2020
|
|
How to run Q-Chem on Azure Cloud
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1
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1263
|
October 30, 2020
|
|
Q-Chem fatal error occurred in module 0 and forms2/ShlPairs.C
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5
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2873
|
October 28, 2020
|
|
Insuffcient virtual memory
|
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2
|
1328
|
October 23, 2020
|
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Q-Chem user manual references
|
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2
|
1319
|
October 23, 2020
|
|
Composite QM methods
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1
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947
|
October 11, 2020
|
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Unable to allocate requested memory in mega_alloc
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1
|
1417
|
October 10, 2020
|
|
AIMD for reaction
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2
|
1204
|
October 9, 2020
|
|
How to set up a QM/MM-Ewald calculation
|
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1
|
1167
|
September 8, 2020
|
|
QM/MM energies within ONIOM and Janus schemes
|
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2
|
1608
|
September 4, 2020
|
|
How to compute SOCs and how to make sense out of them
|
|
2
|
5180
|
August 12, 2020
|
|
QM/MM optimization
|
|
3
|
1320
|
August 11, 2020
|
|
Size of molecular systems for NTOs analysis in TPA
|
|
6
|
1157
|
August 10, 2020
|
|
Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
|
|
2
|
4449
|
July 30, 2020
|
|
How to get quality graphics from IQmol
|
|
0
|
4868
|
July 9, 2020
|
|
How to simulate valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT and MOM
|
|
0
|
1614
|
July 6, 2020
|
|
How to simulate X-ray absorption spectroscopy (XAS) with TDDFT
|
|
0
|
2449
|
July 6, 2020
|
|
Is FNO approximation applicable to EOM-EE-CCSD?
|
|
2
|
1028
|
July 7, 2020
|
|
Resonances with projected-CAP
|
|
1
|
823
|
July 7, 2020
|
|
What to do if Q-Chem can't determine orbital irrep?
|
|
1
|
1979
|
July 5, 2020
|
|
How to plot diffuse orbitals in IQmol?
|
|
1
|
1282
|
July 4, 2020
|
|
How to use single precision in CC/EOM-CC calculations
|
|
0
|
1145
|
July 4, 2020
|
|
How to troubleshoot EOM calculations
|
|
0
|
1311
|
July 3, 2020
|
|
Welcome to Q-Chem Talk
|
|
3
|
2505
|
November 22, 2024
|
|
Announcing Q-Chem 5.3
|
|
0
|
1686
|
July 1, 2020
|