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Reset of DIIS subspace
|
|
1
|
982
|
February 25, 2022
|
|
TD-DFT Excited state geometry optimisations using wB97M-V - Analytical gradients
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|
2
|
1586
|
February 25, 2022
|
|
TDKS job with two input pulses?
|
|
3
|
801
|
February 17, 2022
|
|
Convergence Failure in Constrained Optimization
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|
7
|
1650
|
February 17, 2022
|
|
ADC(2) NAC and transition dipole moments
|
|
3
|
1197
|
February 14, 2022
|
|
Problem in QMMM energy and gradient, when calculating fused cyclopropane
|
|
1
|
687
|
February 14, 2022
|
|
FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
|
|
7
|
2965
|
February 8, 2022
|
|
Bonded ALMO-EDA jobs failing at last step
|
|
3
|
1205
|
February 6, 2022
|
|
I wander and lost around EOM calculation
|
|
3
|
1304
|
February 6, 2022
|
|
Why was GPU not used for this calculation?
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|
4
|
1216
|
January 31, 2022
|
|
Outputs for examples are missing
|
|
2
|
754
|
January 31, 2022
|
|
AIFDEM calculations
|
|
4
|
733
|
January 26, 2022
|
|
Coupling for electron transfer (two monoatomic ions)
|
|
3
|
782
|
January 25, 2022
|
|
AIFDEM triplet state
|
|
6
|
1184
|
January 22, 2022
|
|
Gradient and Hessian printing on S0
|
|
2
|
1002
|
January 20, 2022
|
|
Non-adiabatic coupling calculation
|
|
1
|
1258
|
January 19, 2022
|
|
Silent installation
|
|
1
|
719
|
January 17, 2022
|
|
Print gradient information in SP
|
|
1
|
995
|
January 15, 2022
|
|
MECI energy convergence
|
|
2
|
1144
|
January 13, 2022
|
|
Fatal error Q-Chem 5.4.2
|
|
7
|
1662
|
January 11, 2022
|
|
QM/MM for large zeolite cluster
|
|
2
|
949
|
January 11, 2022
|
|
Two link atoms in QCHEM/CHARMM QM/MM
|
|
1
|
779
|
January 10, 2022
|
|
Why qchem stop without any error or tip?
|
|
1
|
1230
|
January 8, 2022
|
|
Trying to Match QCHEM Settings to Gaussian16 Settings
|
|
2
|
2953
|
January 7, 2022
|
|
Denote a fragment as excited state in electronic coupling calculation?
|
|
1
|
767
|
January 7, 2022
|
|
Printing CC kinetic energy
|
|
2
|
729
|
January 4, 2022
|
|
Keep 2 bond lengths the same
|
|
5
|
1229
|
January 3, 2022
|
|
Qchem fatal error
|
|
7
|
4227
|
January 2, 2022
|
|
Q-Chem 5.4.2 and BrianQC 1.2.1 wall clock time discrepancy
|
|
1
|
880
|
December 28, 2021
|
|
QCHEM/CHARMM QM?MM Link atom
|
|
3
|
937
|
December 27, 2021
|