|
AIFDEM calculations
|
|
4
|
987
|
January 26, 2022
|
|
Coupling for electron transfer (two monoatomic ions)
|
|
3
|
960
|
January 25, 2022
|
|
AIFDEM triplet state
|
|
6
|
1426
|
January 22, 2022
|
|
Gradient and Hessian printing on S0
|
|
2
|
1187
|
January 20, 2022
|
|
Non-adiabatic coupling calculation
|
|
1
|
1597
|
January 19, 2022
|
|
Silent installation
|
|
1
|
870
|
January 17, 2022
|
|
Print gradient information in SP
|
|
1
|
1127
|
January 15, 2022
|
|
MECI energy convergence
|
|
2
|
1363
|
January 13, 2022
|
|
Fatal error Q-Chem 5.4.2
|
|
7
|
2021
|
January 11, 2022
|
|
QM/MM for large zeolite cluster
|
|
2
|
1171
|
January 11, 2022
|
|
Two link atoms in QCHEM/CHARMM QM/MM
|
|
1
|
922
|
January 10, 2022
|
|
Why qchem stop without any error or tip?
|
|
1
|
1405
|
January 8, 2022
|
|
Trying to Match QCHEM Settings to Gaussian16 Settings
|
|
2
|
4320
|
January 7, 2022
|
|
Denote a fragment as excited state in electronic coupling calculation?
|
|
1
|
894
|
January 7, 2022
|
|
Printing CC kinetic energy
|
|
2
|
886
|
January 4, 2022
|
|
Keep 2 bond lengths the same
|
|
5
|
1522
|
January 3, 2022
|
|
Qchem fatal error
|
|
7
|
4816
|
January 2, 2022
|
|
Q-Chem 5.4.2 and BrianQC 1.2.1 wall clock time discrepancy
|
|
1
|
1045
|
December 28, 2021
|
|
QCHEM/CHARMM QM?MM Link atom
|
|
3
|
1109
|
December 27, 2021
|
|
Units for Gradient of the state energy in force calculation
|
|
1
|
2599
|
December 26, 2021
|
|
Error in TD-DFT (setman/rpa_dia.C): Unable to diagonalize A-B
|
|
3
|
2533
|
December 26, 2021
|
|
How to print the density and gamma on the grids for ground and excited states
|
|
1
|
795
|
December 20, 2021
|
|
RAS-2SF Exciton decomposition
|
|
3
|
2319
|
December 15, 2021
|
|
SS(V)PE input question
|
|
4
|
1345
|
December 14, 2021
|
|
Triplet excited state with SA-SF-DFT
|
|
9
|
3322
|
December 12, 2021
|
|
Race Issues On multi-core systems
|
|
2
|
917
|
December 11, 2021
|
|
Herzberg-Teller term
|
|
2
|
1239
|
December 10, 2021
|
|
HSE06 functional
|
|
1
|
893
|
December 10, 2021
|
|
Restarting calculations and performing multi-step jobs
|
|
5
|
6131
|
December 9, 2021
|
|
Webinar 59 by David Casanova: Restricted Active Space CI family of methods in Q-Chem
|
|
0
|
1388
|
November 22, 2021
|