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Not clear about solvent_data file as an input of SMD model
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5
|
862
|
November 4, 2022
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Partial geom opt of a linear combination of distances
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5
|
551
|
November 4, 2022
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How to obtain properties related to simulation time in RT-TDDFT job
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1
|
564
|
October 13, 2022
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NMR chemical shifts
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9
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1578
|
October 7, 2022
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Force_field_params and LJ potential
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3
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569
|
October 4, 2022
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How to write the input file to calculate the triplet excited energy transfer
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0
|
463
|
September 21, 2022
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If IQmol takes long to load on a Mac
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1
|
811
|
April 25, 2022
|
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Restarting calculations and performing multi-step jobs
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5
|
4660
|
December 9, 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
|
1423
|
June 17, 2021
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Studying Molecules under External Pressure with the DISTORT module of Q-Chem
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1
|
1995
|
June 15, 2021
|
|
How to compute photoionization cross sections
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4
|
1243
|
June 2, 2021
|
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How to compute Franck-Condon factors
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5
|
2419
|
June 2, 2021
|
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How to simulate L-edge XAS and XPS with EOM-CCSD
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1
|
872
|
March 29, 2021
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Geometry optimization of clusters with translational and rotational coordinates
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2
|
891
|
February 19, 2021
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Running QM/MM via NAMD
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0
|
870
|
December 24, 2020
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Optimization with constraint to hold atoms on a plane
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3
|
930
|
December 10, 2020
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Orbital concepts in quantum chemistry
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0
|
952
|
December 6, 2020
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How to compute SOCs and how to make sense out of them
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2
|
3107
|
August 12, 2020
|
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Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
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2
|
2814
|
July 30, 2020
|
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How to get quality graphics from IQmol
|
|
0
|
3470
|
July 9, 2020
|
|
How to simulate valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT and MOM
|
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0
|
1052
|
July 6, 2020
|
|
How to simulate X-ray absorption spectroscopy (XAS) with TDDFT
|
|
0
|
1807
|
July 6, 2020
|
|
How to use single precision in CC/EOM-CC calculations
|
|
0
|
730
|
July 4, 2020
|
|
How to troubleshoot EOM calculations
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|
0
|
801
|
July 3, 2020
|