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Stability Analysis Results
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|
12
|
1483
|
March 8, 2022
|
|
Gradient Not Converging-Imaginary Frequency
|
|
5
|
1212
|
March 7, 2022
|
|
Warning with ECPs and SWIG PCM
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|
4
|
778
|
March 6, 2022
|
|
Reset of DIIS subspace
|
|
1
|
747
|
February 25, 2022
|
|
TD-DFT Excited state geometry optimisations using wB97M-V - Analytical gradients
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|
2
|
978
|
February 25, 2022
|
|
Mouse hovering feature broken in the online manual for Q-Chem
|
|
1
|
637
|
February 24, 2022
|
|
TDKS job with two input pulses?
|
|
3
|
640
|
February 17, 2022
|
|
Convergence Failure in Constrained Optimization
|
|
7
|
1098
|
February 17, 2022
|
|
ADC(2) NAC and transition dipole moments
|
|
3
|
908
|
February 14, 2022
|
|
Problem in QMMM energy and gradient, when calculating fused cyclopropane
|
|
1
|
490
|
February 14, 2022
|
|
FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
|
|
7
|
2421
|
February 8, 2022
|
|
Bonded ALMO-EDA jobs failing at last step
|
|
3
|
966
|
February 6, 2022
|
|
I wander and lost around EOM calculation
|
|
3
|
999
|
February 6, 2022
|
|
Why was GPU not used for this calculation?
|
|
4
|
933
|
January 31, 2022
|
|
Outputs for examples are missing
|
|
2
|
597
|
January 31, 2022
|
|
Webinar 60 by Diptarka Hait: Orbital Optimized Density Functional Theory for Electronic Excited States
|
|
0
|
776
|
January 26, 2022
|
|
AIFDEM calculations
|
|
4
|
581
|
January 26, 2022
|
|
Coupling for electron transfer (two monoatomic ions)
|
|
3
|
621
|
January 25, 2022
|
|
AIFDEM triplet state
|
|
6
|
992
|
January 22, 2022
|
|
Gradient and Hessian printing on S0
|
|
2
|
806
|
January 20, 2022
|
|
Non-adiabatic coupling calculation
|
|
1
|
1012
|
January 19, 2022
|
|
Silent installation
|
|
1
|
563
|
January 17, 2022
|
|
Print gradient information in SP
|
|
1
|
829
|
January 15, 2022
|
|
MECI energy convergence
|
|
2
|
764
|
January 13, 2022
|
|
Fatal error Q-Chem 5.4.2
|
|
7
|
1229
|
January 11, 2022
|
|
QM/MM for large zeolite cluster
|
|
2
|
685
|
January 11, 2022
|
|
Two link atoms in QCHEM/CHARMM QM/MM
|
|
1
|
591
|
January 10, 2022
|
|
Why qchem stop without any error or tip?
|
|
1
|
990
|
January 8, 2022
|
|
Trying to Match QCHEM Settings to Gaussian16 Settings
|
|
2
|
1743
|
January 7, 2022
|
|
Denote a fragment as excited state in electronic coupling calculation?
|
|
1
|
609
|
January 7, 2022
|