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How to obtain mass-weighted coordinate
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2
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1178
|
March 6, 2023
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How to print the symmetry of molecular orbitals In the output file?
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1
|
700
|
March 4, 2023
|
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Scan and bend constraint
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1
|
705
|
February 23, 2023
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MOs for a doublet system using Restricted open-shell
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1
|
909
|
February 23, 2023
|
|
Dispersion for Hartree Fock
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4
|
724
|
November 22, 2022
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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
|
1080
|
November 4, 2022
|
|
Partial geom opt of a linear combination of distances
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5
|
671
|
November 4, 2022
|
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How to obtain properties related to simulation time in RT-TDDFT job
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1
|
646
|
October 13, 2022
|
|
NMR chemical shifts
|
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9
|
2071
|
October 7, 2022
|
|
Force_field_params and LJ potential
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3
|
666
|
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
|
544
|
September 21, 2022
|
|
If IQmol takes long to load on a Mac
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1
|
915
|
April 25, 2022
|
|
Restarting calculations and performing multi-step jobs
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|
5
|
5165
|
December 9, 2021
|
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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
|
1638
|
June 17, 2021
|
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Studying Molecules under External Pressure with the DISTORT module of Q-Chem
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1
|
2255
|
June 15, 2021
|
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How to compute photoionization cross sections
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4
|
1675
|
June 2, 2021
|
|
How to compute Franck-Condon factors
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|
5
|
3057
|
June 2, 2021
|
|
How to simulate L-edge XAS and XPS with EOM-CCSD
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1
|
990
|
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
|
983
|
December 24, 2020
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Optimization with constraint to hold atoms on a plane
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3
|
1120
|
December 10, 2020
|
|
Orbital concepts in quantum chemistry
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0
|
1178
|
December 6, 2020
|
|
How to compute SOCs and how to make sense out of them
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2
|
3625
|
August 12, 2020
|
|
Simulating Photoelectron Spectroscopy using Q-Chem with ezDyson and ezSpectrum
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|
2
|
3283
|
July 30, 2020
|
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How to get quality graphics from IQmol
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|
0
|
3976
|
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
|
855
|
July 4, 2020
|
|
How to troubleshoot EOM calculations
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|
0
|
930
|
July 3, 2020
|