|
Problem in QMMM energy and gradient, when calculating fused cyclopropane
|
|
1
|
683
|
February 14, 2022
|
|
FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
|
|
7
|
2957
|
February 8, 2022
|
|
Bonded ALMO-EDA jobs failing at last step
|
|
3
|
1202
|
February 6, 2022
|
|
I wander and lost around EOM calculation
|
|
3
|
1299
|
February 6, 2022
|
|
Why was GPU not used for this calculation?
|
|
4
|
1213
|
January 31, 2022
|
|
Outputs for examples are missing
|
|
2
|
751
|
January 31, 2022
|
|
Webinar 60 by Diptarka Hait: Orbital Optimized Density Functional Theory for Electronic Excited States
|
|
0
|
1243
|
January 26, 2022
|
|
AIFDEM calculations
|
|
4
|
731
|
January 26, 2022
|
|
Coupling for electron transfer (two monoatomic ions)
|
|
3
|
778
|
January 25, 2022
|
|
AIFDEM triplet state
|
|
6
|
1182
|
January 22, 2022
|
|
Gradient and Hessian printing on S0
|
|
2
|
1000
|
January 20, 2022
|
|
Non-adiabatic coupling calculation
|
|
1
|
1254
|
January 19, 2022
|
|
Silent installation
|
|
1
|
717
|
January 17, 2022
|
|
Print gradient information in SP
|
|
1
|
993
|
January 15, 2022
|
|
MECI energy convergence
|
|
2
|
1143
|
January 13, 2022
|
|
Fatal error Q-Chem 5.4.2
|
|
7
|
1659
|
January 11, 2022
|
|
QM/MM for large zeolite cluster
|
|
2
|
946
|
January 11, 2022
|
|
Two link atoms in QCHEM/CHARMM QM/MM
|
|
1
|
778
|
January 10, 2022
|
|
Why qchem stop without any error or tip?
|
|
1
|
1228
|
January 8, 2022
|
|
Trying to Match QCHEM Settings to Gaussian16 Settings
|
|
2
|
2935
|
January 7, 2022
|
|
Denote a fragment as excited state in electronic coupling calculation?
|
|
1
|
763
|
January 7, 2022
|
|
Printing CC kinetic energy
|
|
2
|
726
|
January 4, 2022
|
|
Keep 2 bond lengths the same
|
|
5
|
1226
|
January 3, 2022
|
|
Qchem fatal error
|
|
7
|
4224
|
January 2, 2022
|
|
Q-Chem 5.4.2 and BrianQC 1.2.1 wall clock time discrepancy
|
|
1
|
879
|
December 28, 2021
|
|
QCHEM/CHARMM QM?MM Link atom
|
|
3
|
932
|
December 27, 2021
|
|
Units for Gradient of the state energy in force calculation
|
|
1
|
1745
|
December 26, 2021
|
|
Error in TD-DFT (setman/rpa_dia.C): Unable to diagonalize A-B
|
|
3
|
2331
|
December 26, 2021
|
|
How to print the density and gamma on the grids for ground and excited states
|
|
1
|
641
|
December 20, 2021
|
|
RAS-2SF Exciton decomposition
|
|
3
|
2009
|
December 15, 2021
|