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MOs for a doublet system using Restricted open-shell
|
|
1
|
747
|
February 23, 2023
|
|
Dispersion for Hartree Fock
|
|
4
|
662
|
November 22, 2022
|
|
States for CDFT-CI
|
|
2
|
810
|
November 19, 2022
|
|
Not clear about solvent_data file as an input of SMD model
|
|
5
|
964
|
November 4, 2022
|
|
Partial geom opt of a linear combination of distances
|
|
5
|
607
|
November 4, 2022
|
|
How to obtain properties related to simulation time in RT-TDDFT job
|
|
1
|
598
|
October 13, 2022
|
|
NMR chemical shifts
|
|
9
|
1793
|
October 7, 2022
|
|
Force_field_params and LJ potential
|
|
3
|
606
|
October 4, 2022
|
|
How to write the input file to calculate the triplet excited energy transfer
|
|
0
|
498
|
September 21, 2022
|
|
If IQmol takes long to load on a Mac
|
|
1
|
857
|
April 25, 2022
|
|
Restarting calculations and performing multi-step jobs
|
|
5
|
4912
|
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)
|
|
12
|
1505
|
June 17, 2021
|
|
Studying Molecules under External Pressure with the DISTORT module of Q-Chem
|
|
1
|
2106
|
June 15, 2021
|
|
How to compute photoionization cross sections
|
|
4
|
1338
|
June 2, 2021
|
|
How to compute Franck-Condon factors
|
|
5
|
2590
|
June 2, 2021
|
|
How to simulate L-edge XAS and XPS with EOM-CCSD
|
|
1
|
921
|
March 29, 2021
|
|
Geometry optimization of clusters with translational and rotational coordinates
|
|
2
|
952
|
February 19, 2021
|
|
Running QM/MM via NAMD
|
|
0
|
912
|
December 24, 2020
|
|
Optimization with constraint to hold atoms on a plane
|
|
3
|
997
|
December 10, 2020
|
|
Orbital concepts in quantum chemistry
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|
0
|
1000
|
December 6, 2020
|
|
How to compute SOCs and how to make sense out of them
|
|
2
|
3295
|
August 12, 2020
|
|
Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
|
|
2
|
3034
|
July 30, 2020
|
|
How to get quality graphics from IQmol
|
|
0
|
3704
|
July 9, 2020
|
|
How to simulate valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT and MOM
|
|
0
|
1116
|
July 6, 2020
|
|
How to simulate X-ray absorption spectroscopy (XAS) with TDDFT
|
|
0
|
1880
|
July 6, 2020
|
|
How to use single precision in CC/EOM-CC calculations
|
|
0
|
786
|
July 4, 2020
|
|
How to troubleshoot EOM calculations
|
|
0
|
844
|
July 3, 2020
|