|
Constructing CHARMM input for QM/MM
|
|
3
|
983
|
May 19, 2023
|
|
How to get oscillator strength EOM-CCSD
|
|
5
|
1414
|
May 4, 2023
|
|
Irc set? rpath?
|
|
1
|
772
|
March 20, 2023
|
|
Best way to copy opt geomety to other job
|
|
1
|
808
|
March 18, 2023
|
|
How to obtain mass-weighted coordinate
|
|
2
|
1417
|
March 6, 2023
|
|
How to print the symmetry of molecular orbitals In the output file?
|
|
1
|
849
|
March 4, 2023
|
|
Scan and bend constraint
|
|
1
|
803
|
February 23, 2023
|
|
MOs for a doublet system using Restricted open-shell
|
|
1
|
1139
|
February 23, 2023
|
|
Dispersion for Hartree Fock
|
|
4
|
884
|
November 22, 2022
|
|
States for CDFT-CI
|
|
2
|
974
|
November 19, 2022
|
|
Not clear about solvent_data file as an input of SMD model
|
|
5
|
1369
|
November 4, 2022
|
|
Partial geom opt of a linear combination of distances
|
|
5
|
778
|
November 4, 2022
|
|
How to obtain properties related to simulation time in RT-TDDFT job
|
|
1
|
748
|
October 13, 2022
|
|
NMR chemical shifts
|
|
9
|
2519
|
October 7, 2022
|
|
Force_field_params and LJ potential
|
|
3
|
791
|
October 4, 2022
|
|
How to write the input file to calculate the triplet excited energy transfer
|
|
0
|
636
|
September 21, 2022
|
|
If IQmol takes long to load on a Mac
|
|
1
|
1018
|
April 25, 2022
|
|
Restarting calculations and performing multi-step jobs
|
|
5
|
5683
|
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
|
2155
|
June 17, 2021
|
|
Studying Molecules under External Pressure with the DISTORT module of Q-Chem
|
|
1
|
2490
|
June 15, 2021
|
|
How to compute photoionization cross sections
|
|
4
|
1858
|
June 2, 2021
|
|
How to compute Franck-Condon factors
|
|
5
|
3457
|
June 2, 2021
|
|
How to simulate L-edge XAS and XPS with EOM-CCSD
|
|
1
|
1101
|
March 29, 2021
|
|
Geometry optimization of clusters with translational and rotational coordinates
|
|
2
|
1160
|
February 19, 2021
|
|
Running QM/MM via NAMD
|
|
0
|
1085
|
December 24, 2020
|
|
Optimization with constraint to hold atoms on a plane
|
|
3
|
1360
|
December 10, 2020
|
|
Orbital concepts in quantum chemistry
|
|
0
|
1320
|
December 6, 2020
|
|
How to compute SOCs and how to make sense out of them
|
|
2
|
4228
|
August 12, 2020
|
|
Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
|
|
2
|
3785
|
July 30, 2020
|
|
How to get quality graphics from IQmol
|
|
0
|
4350
|
July 9, 2020
|