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Is it valid to use MOs other than canonical HF orbitals to run EOM-CC calculations
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4
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1346
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December 3, 2020
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|
Webinar 46 Wormit Award Mini-Symposium by PAVEL POKHILKO and YUEZHI MAO
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1
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680
|
December 3, 2020
|
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Problem when zsh source qcenv.sh file
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2
|
536
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November 30, 2020
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Missing output files with transmission calculation
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5
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870
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November 25, 2020
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Compute E-field at nuclear positions
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1
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464
|
November 24, 2020
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Ssh connection from IQmol on Mac
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5
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1189
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November 19, 2020
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Molden file for an excited state
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5
|
1220
|
November 17, 2020
|
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SOC between lowest lying singlet and triplet excited state
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5
|
812
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November 4, 2020
|
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Using AMOEBA on Q-Chem (or interface Tinker/Q-Chem)
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3
|
590
|
October 30, 2020
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How to run Q-Chem on Azure Cloud
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1
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745
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October 30, 2020
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Q-Chem fatal error occurred in module 0 and forms2/ShlPairs.C
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5
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1929
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October 28, 2020
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Insuffcient virtual memory
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2
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690
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October 23, 2020
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Q-Chem user manual references
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2
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581
|
October 23, 2020
|
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Composite QM methods
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1
|
436
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October 11, 2020
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Unable to allocate requested memory in mega_alloc
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1
|
905
|
October 10, 2020
|
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AIMD for reaction
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2
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647
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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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569
|
September 8, 2020
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QM/MM energies within ONIOM and Janus schemes
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2
|
841
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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
|
2336
|
August 12, 2020
|
|
QM/MM optimization
|
|
3
|
692
|
August 11, 2020
|
|
Size of molecular systems for NTOs analysis in TPA
|
|
6
|
586
|
August 10, 2020
|
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Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
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2
|
2177
|
July 30, 2020
|
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How to get quality graphics from IQmol
|
|
0
|
2720
|
July 9, 2020
|
|
How to simulate valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT and MOM
|
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0
|
852
|
July 6, 2020
|
|
How to simulate X-ray absorption spectroscopy (XAS) with TDDFT
|
|
0
|
1505
|
July 6, 2020
|
|
Is FNO approximation applicable to EOM-EE-CCSD?
|
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2
|
473
|
July 7, 2020
|
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Resonances with projected-CAP
|
|
1
|
452
|
July 7, 2020
|
|
What to do if Q-Chem can't determine orbital irrep?
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1
|
1137
|
July 5, 2020
|
|
How to plot diffuse orbitals in IQmol?
|
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1
|
657
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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
|
568
|
July 4, 2020
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