|
FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
|
|
7
|
1805
|
February 8, 2022
|
|
Bonded ALMO-EDA jobs failing at last step
|
|
3
|
844
|
February 6, 2022
|
|
I wander and lost around EOM calculation
|
|
3
|
779
|
February 6, 2022
|
|
Why was GPU not used for this calculation?
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|
4
|
712
|
January 31, 2022
|
|
Outputs for examples are missing
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|
2
|
442
|
January 31, 2022
|
|
AIFDEM calculations
|
|
4
|
458
|
January 26, 2022
|
|
Coupling for electron transfer (two monoatomic ions)
|
|
3
|
410
|
January 25, 2022
|
|
AIFDEM triplet state
|
|
6
|
705
|
January 22, 2022
|
|
Gradient and Hessian printing on S0
|
|
2
|
579
|
January 20, 2022
|
|
Non-adiabatic coupling calculation
|
|
1
|
710
|
January 19, 2022
|
|
Silent installation
|
|
1
|
451
|
January 17, 2022
|
|
Print gradient information in SP
|
|
1
|
675
|
January 15, 2022
|
|
MECI energy convergence
|
|
2
|
616
|
January 13, 2022
|
|
Fatal error Q-Chem 5.4.2
|
|
7
|
895
|
January 11, 2022
|
|
QM/MM for large zeolite cluster
|
|
2
|
530
|
January 11, 2022
|
|
Two link atoms in QCHEM/CHARMM QM/MM
|
|
1
|
484
|
January 10, 2022
|
|
Why qchem stop without any error or tip?
|
|
1
|
858
|
January 8, 2022
|
|
Trying to Match QCHEM Settings to Gaussian16 Settings
|
|
2
|
1348
|
January 7, 2022
|
|
Denote a fragment as excited state in electronic coupling calculation?
|
|
1
|
498
|
January 7, 2022
|
|
Printing CC kinetic energy
|
|
2
|
433
|
January 4, 2022
|
|
Keep 2 bond lengths the same
|
|
5
|
706
|
January 3, 2022
|
|
Qchem fatal error
|
|
7
|
2575
|
January 2, 2022
|
|
Q-Chem 5.4.2 and BrianQC 1.2.1 wall clock time discrepancy
|
|
1
|
588
|
December 28, 2021
|
|
QCHEM/CHARMM QM?MM Link atom
|
|
3
|
613
|
December 27, 2021
|
|
Units for Gradient of the state energy in force calculation
|
|
1
|
944
|
December 26, 2021
|
|
Error in TD-DFT (setman/rpa_dia.C): Unable to diagonalize A-B
|
|
3
|
1520
|
December 26, 2021
|
|
How to print the density and gamma on the grids for ground and excited states
|
|
1
|
401
|
December 20, 2021
|
|
RAS-2SF Exciton decomposition
|
|
3
|
1297
|
December 15, 2021
|
|
SS(V)PE input question
|
|
4
|
633
|
December 14, 2021
|
|
Triplet excited state with SA-SF-DFT
|
|
9
|
1411
|
December 12, 2021
|