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How to obtain mass-weighted coordinate
|
|
2
|
1180
|
March 6, 2023
|
|
How to print the symmetry of molecular orbitals In the output file?
|
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1
|
700
|
March 4, 2023
|
|
Scan and bend constraint
|
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1
|
705
|
February 23, 2023
|
|
MOs for a doublet system using Restricted open-shell
|
|
1
|
914
|
February 23, 2023
|
|
Dispersion for Hartree Fock
|
|
4
|
725
|
November 22, 2022
|
|
States for CDFT-CI
|
|
2
|
854
|
November 19, 2022
|
|
Not clear about solvent_data file as an input of SMD model
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5
|
1082
|
November 4, 2022
|
|
Partial geom opt of a linear combination of distances
|
|
5
|
671
|
November 4, 2022
|
|
How to obtain properties related to simulation time in RT-TDDFT job
|
|
1
|
648
|
October 13, 2022
|
|
NMR chemical shifts
|
|
9
|
2082
|
October 7, 2022
|
|
Force_field_params and LJ potential
|
|
3
|
666
|
October 4, 2022
|
|
How to write the input file to calculate the triplet excited energy transfer
|
|
0
|
545
|
September 21, 2022
|
|
If IQmol takes long to load on a Mac
|
|
1
|
917
|
April 25, 2022
|
|
Restarting calculations and performing multi-step jobs
|
|
5
|
5167
|
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
|
1639
|
June 17, 2021
|
|
Studying Molecules under External Pressure with the DISTORT module of Q-Chem
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|
1
|
2255
|
June 15, 2021
|
|
How to compute photoionization cross sections
|
|
4
|
1678
|
June 2, 2021
|
|
How to compute Franck-Condon factors
|
|
5
|
3061
|
June 2, 2021
|
|
How to simulate L-edge XAS and XPS with EOM-CCSD
|
|
1
|
991
|
March 29, 2021
|
|
Geometry optimization of clusters with translational and rotational coordinates
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|
2
|
1018
|
February 19, 2021
|
|
Running QM/MM via NAMD
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|
0
|
985
|
December 24, 2020
|
|
Optimization with constraint to hold atoms on a plane
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|
3
|
1123
|
December 10, 2020
|
|
Orbital concepts in quantum chemistry
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|
0
|
1179
|
December 6, 2020
|
|
How to compute SOCs and how to make sense out of them
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|
2
|
3631
|
August 12, 2020
|
|
Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
|
|
2
|
3288
|
July 30, 2020
|
|
How to get quality graphics from IQmol
|
|
0
|
3980
|
July 9, 2020
|
|
How to simulate valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT and MOM
|
|
0
|
1214
|
July 6, 2020
|
|
How to simulate X-ray absorption spectroscopy (XAS) with TDDFT
|
|
0
|
1981
|
July 6, 2020
|
|
How to use single precision in CC/EOM-CC calculations
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|
0
|
856
|
July 4, 2020
|
|
How to troubleshoot EOM calculations
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|
0
|
934
|
July 3, 2020
|