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Reset of DIIS subspace
|
|
1
|
682
|
February 25, 2022
|
|
TD-DFT Excited state geometry optimisations using wB97M-V - Analytical gradients
|
|
2
|
886
|
February 25, 2022
|
|
Mouse hovering feature broken in the online manual for Q-Chem
|
|
1
|
582
|
February 24, 2022
|
|
TDKS job with two input pulses?
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|
3
|
601
|
February 17, 2022
|
|
Convergence Failure in Constrained Optimization
|
|
7
|
989
|
February 17, 2022
|
|
ADC(2) NAC and transition dipole moments
|
|
3
|
861
|
February 14, 2022
|
|
Problem in QMMM energy and gradient, when calculating fused cyclopropane
|
|
1
|
465
|
February 14, 2022
|
|
FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
|
|
7
|
2296
|
February 8, 2022
|
|
Bonded ALMO-EDA jobs failing at last step
|
|
3
|
940
|
February 6, 2022
|
|
I wander and lost around EOM calculation
|
|
3
|
945
|
February 6, 2022
|
|
Why was GPU not used for this calculation?
|
|
4
|
889
|
January 31, 2022
|
|
Outputs for examples are missing
|
|
2
|
558
|
January 31, 2022
|
|
Webinar 60 by Diptarka Hait: Orbital Optimized Density Functional Theory for Electronic Excited States
|
|
0
|
676
|
January 26, 2022
|
|
AIFDEM calculations
|
|
4
|
548
|
January 26, 2022
|
|
Coupling for electron transfer (two monoatomic ions)
|
|
3
|
598
|
January 25, 2022
|
|
AIFDEM triplet state
|
|
6
|
928
|
January 22, 2022
|
|
Gradient and Hessian printing on S0
|
|
2
|
762
|
January 20, 2022
|
|
Non-adiabatic coupling calculation
|
|
1
|
960
|
January 19, 2022
|
|
Silent installation
|
|
1
|
534
|
January 17, 2022
|
|
Print gradient information in SP
|
|
1
|
787
|
January 15, 2022
|
|
MECI energy convergence
|
|
2
|
717
|
January 13, 2022
|
|
Fatal error Q-Chem 5.4.2
|
|
7
|
1156
|
January 11, 2022
|
|
QM/MM for large zeolite cluster
|
|
2
|
655
|
January 11, 2022
|
|
Two link atoms in QCHEM/CHARMM QM/MM
|
|
1
|
554
|
January 10, 2022
|
|
Why qchem stop without any error or tip?
|
|
1
|
937
|
January 8, 2022
|
|
Trying to Match QCHEM Settings to Gaussian16 Settings
|
|
2
|
1628
|
January 7, 2022
|
|
Denote a fragment as excited state in electronic coupling calculation?
|
|
1
|
580
|
January 7, 2022
|
|
Printing CC kinetic energy
|
|
2
|
517
|
January 4, 2022
|
|
Keep 2 bond lengths the same
|
|
5
|
828
|
January 3, 2022
|
|
Qchem fatal error
|
|
7
|
3205
|
January 2, 2022
|