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Ssh connection from IQmol on Mac
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5
|
1802
|
November 19, 2020
|
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Molden file for an excited state
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5
|
1892
|
November 17, 2020
|
|
SOC between lowest lying singlet and triplet excited state
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5
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1387
|
November 4, 2020
|
|
Using AMOEBA on Q-Chem (or interface Tinker/Q-Chem)
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3
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1106
|
October 30, 2020
|
|
How to run Q-Chem on Azure Cloud
|
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1
|
1058
|
October 30, 2020
|
|
Q-Chem fatal error occurred in module 0 and forms2/ShlPairs.C
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5
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2564
|
October 28, 2020
|
|
Insuffcient virtual memory
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2
|
1087
|
October 23, 2020
|
|
Q-Chem user manual references
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|
2
|
1095
|
October 23, 2020
|
|
Composite QM methods
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1
|
740
|
October 11, 2020
|
|
Unable to allocate requested memory in mega_alloc
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1
|
1222
|
October 10, 2020
|
|
AIMD for reaction
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2
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973
|
October 9, 2020
|
|
How to set up a QM/MM-Ewald calculation
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1
|
957
|
September 8, 2020
|
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QM/MM energies within ONIOM and Janus schemes
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2
|
1321
|
September 4, 2020
|
|
How to compute SOCs and how to make sense out of them
|
|
2
|
4004
|
August 12, 2020
|
|
QM/MM optimization
|
|
3
|
1094
|
August 11, 2020
|
|
Size of molecular systems for NTOs analysis in TPA
|
|
6
|
900
|
August 10, 2020
|
|
Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
|
|
2
|
3542
|
July 30, 2020
|
|
How to get quality graphics from IQmol
|
|
0
|
4211
|
July 9, 2020
|
|
How to simulate valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT and MOM
|
|
0
|
1339
|
July 6, 2020
|
|
How to simulate X-ray absorption spectroscopy (XAS) with TDDFT
|
|
0
|
2087
|
July 6, 2020
|
|
Is FNO approximation applicable to EOM-EE-CCSD?
|
|
2
|
825
|
July 7, 2020
|
|
Resonances with projected-CAP
|
|
1
|
671
|
July 7, 2020
|
|
What to do if Q-Chem can't determine orbital irrep?
|
|
1
|
1716
|
July 5, 2020
|
|
How to plot diffuse orbitals in IQmol?
|
|
1
|
992
|
July 4, 2020
|
|
How to use single precision in CC/EOM-CC calculations
|
|
0
|
934
|
July 4, 2020
|
|
How to troubleshoot EOM calculations
|
|
0
|
1023
|
July 3, 2020
|
|
Welcome to Q-Chem Talk
|
|
3
|
2235
|
November 22, 2024
|
|
Announcing Q-Chem 5.3
|
|
0
|
1406
|
July 1, 2020
|