|
Dispersion for Hartree Fock
|
|
4
|
654
|
November 22, 2022
|
|
States for CDFT-CI
|
|
2
|
799
|
November 19, 2022
|
|
Not clear about solvent_data file as an input of SMD model
|
|
5
|
937
|
November 4, 2022
|
|
Partial geom opt of a linear combination of distances
|
|
5
|
594
|
November 4, 2022
|
|
How to obtain properties related to simulation time in RT-TDDFT job
|
|
1
|
588
|
October 13, 2022
|
|
NMR chemical shifts
|
|
9
|
1745
|
October 7, 2022
|
|
Force_field_params and LJ potential
|
|
3
|
598
|
October 4, 2022
|
|
How to write the input file to calculate the triplet excited energy transfer
|
|
0
|
488
|
September 21, 2022
|
|
If IQmol takes long to load on a Mac
|
|
1
|
847
|
April 25, 2022
|
|
Restarting calculations and performing multi-step jobs
|
|
5
|
4868
|
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
|
1482
|
June 17, 2021
|
|
Studying Molecules under External Pressure with the DISTORT module of Q-Chem
|
|
1
|
2081
|
June 15, 2021
|
|
How to compute photoionization cross sections
|
|
4
|
1316
|
June 2, 2021
|
|
How to compute Franck-Condon factors
|
|
5
|
2542
|
June 2, 2021
|
|
How to simulate L-edge XAS and XPS with EOM-CCSD
|
|
1
|
914
|
March 29, 2021
|
|
Geometry optimization of clusters with translational and rotational coordinates
|
|
2
|
932
|
February 19, 2021
|
|
Running QM/MM via NAMD
|
|
0
|
900
|
December 24, 2020
|
|
Optimization with constraint to hold atoms on a plane
|
|
3
|
969
|
December 10, 2020
|
|
Orbital concepts in quantum chemistry
|
|
0
|
985
|
December 6, 2020
|
|
How to compute SOCs and how to make sense out of them
|
|
2
|
3246
|
August 12, 2020
|
|
Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
|
|
2
|
2983
|
July 30, 2020
|
|
How to get quality graphics from IQmol
|
|
0
|
3634
|
July 9, 2020
|
|
How to simulate valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT and MOM
|
|
0
|
1098
|
July 6, 2020
|
|
How to simulate X-ray absorption spectroscopy (XAS) with TDDFT
|
|
0
|
1862
|
July 6, 2020
|
|
How to use single precision in CC/EOM-CC calculations
|
|
0
|
776
|
July 4, 2020
|
|
How to troubleshoot EOM calculations
|
|
0
|
834
|
July 3, 2020
|