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Problem with user-defined force field
|
|
3
|
872
|
January 6, 2021
|
|
Manual specification of double hybrids
|
|
3
|
1086
|
January 2, 2021
|
|
wB97X-D gave different energy by QChem
|
|
3
|
1330
|
December 30, 2020
|
|
Running QM/MM via NAMD
|
|
0
|
908
|
December 24, 2020
|
|
ESP_CHARGES in Q-Chem
|
|
5
|
1585
|
December 23, 2020
|
|
Optimization with constraint to hold atoms on a plane
|
|
3
|
991
|
December 10, 2020
|
|
Plot both alpha and beta molecular orbitals as cube files
|
|
1
|
656
|
December 7, 2020
|
|
Webinar 43 by Felix Plasser: New Analysis Tools for Excited-State Quantum Chemistry: The libwfa Library in Q-Chem
|
|
3
|
1362
|
December 6, 2020
|
|
Orbital concepts in quantum chemistry
|
|
0
|
995
|
December 6, 2020
|
|
Failed to check the license
|
|
2
|
1248
|
December 5, 2020
|
|
Is it valid to use MOs other than canonical HF orbitals to run EOM-CC calculations
|
|
4
|
1831
|
December 3, 2020
|
|
Webinar 46 Wormit Award Mini-Symposium by PAVEL POKHILKO and YUEZHI MAO
|
|
1
|
912
|
December 3, 2020
|
|
Problem when zsh source qcenv.sh file
|
|
2
|
708
|
November 30, 2020
|
|
Missing output files with transmission calculation
|
|
5
|
1171
|
November 25, 2020
|
|
Compute E-field at nuclear positions
|
|
1
|
687
|
November 24, 2020
|
|
Ssh connection from IQmol on Mac
|
|
5
|
1600
|
November 19, 2020
|
|
Molden file for an excited state
|
|
5
|
1637
|
November 17, 2020
|
|
SOC between lowest lying singlet and triplet excited state
|
|
5
|
1179
|
November 4, 2020
|
|
Using AMOEBA on Q-Chem (or interface Tinker/Q-Chem)
|
|
3
|
940
|
October 30, 2020
|
|
How to run Q-Chem on Azure Cloud
|
|
1
|
956
|
October 30, 2020
|
|
Q-Chem fatal error occurred in module 0 and forms2/ShlPairs.C
|
|
5
|
2354
|
October 28, 2020
|
|
Insuffcient virtual memory
|
|
2
|
950
|
October 23, 2020
|
|
Q-Chem user manual references
|
|
2
|
794
|
October 23, 2020
|
|
Composite QM methods
|
|
1
|
646
|
October 11, 2020
|
|
Unable to allocate requested memory in mega_alloc
|
|
1
|
1092
|
October 10, 2020
|
|
AIMD for reaction
|
|
2
|
849
|
October 9, 2020
|
|
How to set up a QM/MM-Ewald calculation
|
|
1
|
842
|
September 8, 2020
|
|
QM/MM energies within ONIOM and Janus schemes
|
|
2
|
1055
|
September 4, 2020
|
|
How to compute SOCs and how to make sense out of them
|
|
2
|
3286
|
August 12, 2020
|
|
QM/MM optimization
|
|
3
|
930
|
August 11, 2020
|