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Stability Analysis Results
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|
12
|
1778
|
March 8, 2022
|
|
Gradient Not Converging-Imaginary Frequency
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|
5
|
1649
|
March 7, 2022
|
|
Warning with ECPs and SWIG PCM
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|
4
|
927
|
March 6, 2022
|
|
Reset of DIIS subspace
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|
1
|
924
|
February 25, 2022
|
|
TD-DFT Excited state geometry optimisations using wB97M-V - Analytical gradients
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|
2
|
1312
|
February 25, 2022
|
|
TDKS job with two input pulses?
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|
3
|
733
|
February 17, 2022
|
|
Convergence Failure in Constrained Optimization
|
|
7
|
1433
|
February 17, 2022
|
|
ADC(2) NAC and transition dipole moments
|
|
3
|
1084
|
February 14, 2022
|
|
Problem in QMMM energy and gradient, when calculating fused cyclopropane
|
|
1
|
600
|
February 14, 2022
|
|
FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
|
|
7
|
2721
|
February 8, 2022
|
|
Bonded ALMO-EDA jobs failing at last step
|
|
3
|
1097
|
February 6, 2022
|
|
I wander and lost around EOM calculation
|
|
3
|
1218
|
February 6, 2022
|
|
Why was GPU not used for this calculation?
|
|
4
|
1101
|
January 31, 2022
|
|
Outputs for examples are missing
|
|
2
|
696
|
January 31, 2022
|
|
AIFDEM calculations
|
|
4
|
686
|
January 26, 2022
|
|
Coupling for electron transfer (two monoatomic ions)
|
|
3
|
723
|
January 25, 2022
|
|
AIFDEM triplet state
|
|
6
|
1103
|
January 22, 2022
|
|
Gradient and Hessian printing on S0
|
|
2
|
919
|
January 20, 2022
|
|
Non-adiabatic coupling calculation
|
|
1
|
1173
|
January 19, 2022
|
|
Silent installation
|
|
1
|
662
|
January 17, 2022
|
|
Print gradient information in SP
|
|
1
|
925
|
January 15, 2022
|
|
MECI energy convergence
|
|
2
|
1022
|
January 13, 2022
|
|
Fatal error Q-Chem 5.4.2
|
|
7
|
1493
|
January 11, 2022
|
|
QM/MM for large zeolite cluster
|
|
2
|
866
|
January 11, 2022
|
|
Two link atoms in QCHEM/CHARMM QM/MM
|
|
1
|
720
|
January 10, 2022
|
|
Why qchem stop without any error or tip?
|
|
1
|
1157
|
January 8, 2022
|
|
Trying to Match QCHEM Settings to Gaussian16 Settings
|
|
2
|
2440
|
January 7, 2022
|
|
Denote a fragment as excited state in electronic coupling calculation?
|
|
1
|
706
|
January 7, 2022
|
|
Printing CC kinetic energy
|
|
2
|
674
|
January 4, 2022
|
|
Keep 2 bond lengths the same
|
|
5
|
1116
|
January 3, 2022
|