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How are densities (and spin densities) plotted in EOM calculations?
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3
|
1369
|
February 4, 2021
|
|
Understanding excited states degeneracies in TD-DFT calculations
|
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3
|
2253
|
January 29, 2021
|
|
Frozen energy decomposition with ALMO-EDA(solv)
|
|
3
|
994
|
January 25, 2021
|
|
Specify "Unrestricted" for calculation with odd number of electrons
|
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3
|
1912
|
January 23, 2021
|
|
wB97M-(2) calculation failed
|
|
10
|
2344
|
January 21, 2021
|
|
PURECART flag in Qchem
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|
4
|
2236
|
January 19, 2021
|
|
SMD: Unrecognized solvent
|
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2
|
1260
|
January 19, 2021
|
|
Problem with user-defined force field
|
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3
|
1329
|
January 6, 2021
|
|
Manual specification of double hybrids
|
|
3
|
1517
|
January 2, 2021
|
|
wB97X-D gave different energy by QChem
|
|
3
|
2235
|
December 30, 2020
|
|
Running QM/MM via NAMD
|
|
0
|
1233
|
December 24, 2020
|
|
ESP_CHARGES in Q-Chem
|
|
5
|
2154
|
December 23, 2020
|
|
Optimization with constraint to hold atoms on a plane
|
|
3
|
1572
|
December 10, 2020
|
|
Plot both alpha and beta molecular orbitals as cube files
|
|
1
|
900
|
December 7, 2020
|
|
Webinar 43 by Felix Plasser: New Analysis Tools for Excited-State Quantum Chemistry: The libwfa Library in Q-Chem
|
|
3
|
2141
|
December 6, 2020
|
|
Orbital concepts in quantum chemistry
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|
0
|
1450
|
December 6, 2020
|
|
Failed to check the license
|
|
2
|
1645
|
December 5, 2020
|
|
Is it valid to use MOs other than canonical HF orbitals to run EOM-CC calculations
|
|
4
|
2433
|
December 3, 2020
|
|
Webinar 46 Wormit Award Mini-Symposium by PAVEL POKHILKO and YUEZHI MAO
|
|
1
|
1344
|
December 3, 2020
|
|
Problem when zsh source qcenv.sh file
|
|
2
|
1006
|
November 30, 2020
|
|
Missing output files with transmission calculation
|
|
5
|
1669
|
November 25, 2020
|
|
Compute E-field at nuclear positions
|
|
1
|
964
|
November 24, 2020
|
|
Ssh connection from IQmol on Mac
|
|
5
|
2007
|
November 19, 2020
|
|
Molden file for an excited state
|
|
5
|
2150
|
November 17, 2020
|
|
SOC between lowest lying singlet and triplet excited state
|
|
5
|
1668
|
November 4, 2020
|
|
Using AMOEBA on Q-Chem (or interface Tinker/Q-Chem)
|
|
3
|
1304
|
October 30, 2020
|
|
How to run Q-Chem on Azure Cloud
|
|
1
|
1212
|
October 30, 2020
|
|
Q-Chem fatal error occurred in module 0 and forms2/ShlPairs.C
|
|
5
|
2819
|
October 28, 2020
|
|
Insuffcient virtual memory
|
|
2
|
1254
|
October 23, 2020
|
|
Q-Chem user manual references
|
|
2
|
1269
|
October 23, 2020
|