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ADC(2) NAC and transition dipole moments
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3
|
1090
|
February 14, 2022
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Problem in QMMM energy and gradient, when calculating fused cyclopropane
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|
1
|
607
|
February 14, 2022
|
|
FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
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|
7
|
2745
|
February 8, 2022
|
|
Bonded ALMO-EDA jobs failing at last step
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3
|
1111
|
February 6, 2022
|
|
I wander and lost around EOM calculation
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|
3
|
1224
|
February 6, 2022
|
|
Why was GPU not used for this calculation?
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|
4
|
1109
|
January 31, 2022
|
|
Outputs for examples are missing
|
|
2
|
701
|
January 31, 2022
|
|
Webinar 60 by Diptarka Hait: Orbital Optimized Density Functional Theory for Electronic Excited States
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0
|
1132
|
January 26, 2022
|
|
AIFDEM calculations
|
|
4
|
691
|
January 26, 2022
|
|
Coupling for electron transfer (two monoatomic ions)
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|
3
|
733
|
January 25, 2022
|
|
AIFDEM triplet state
|
|
6
|
1110
|
January 22, 2022
|
|
Gradient and Hessian printing on S0
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|
2
|
926
|
January 20, 2022
|
|
Non-adiabatic coupling calculation
|
|
1
|
1186
|
January 19, 2022
|
|
Silent installation
|
|
1
|
669
|
January 17, 2022
|
|
Print gradient information in SP
|
|
1
|
933
|
January 15, 2022
|
|
MECI energy convergence
|
|
2
|
1033
|
January 13, 2022
|
|
Fatal error Q-Chem 5.4.2
|
|
7
|
1514
|
January 11, 2022
|
|
QM/MM for large zeolite cluster
|
|
2
|
877
|
January 11, 2022
|
|
Two link atoms in QCHEM/CHARMM QM/MM
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|
1
|
731
|
January 10, 2022
|
|
Why qchem stop without any error or tip?
|
|
1
|
1163
|
January 8, 2022
|
|
Trying to Match QCHEM Settings to Gaussian16 Settings
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|
2
|
2491
|
January 7, 2022
|
|
Denote a fragment as excited state in electronic coupling calculation?
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|
1
|
713
|
January 7, 2022
|
|
Printing CC kinetic energy
|
|
2
|
677
|
January 4, 2022
|
|
Keep 2 bond lengths the same
|
|
5
|
1135
|
January 3, 2022
|
|
Qchem fatal error
|
|
7
|
4044
|
January 2, 2022
|
|
Q-Chem 5.4.2 and BrianQC 1.2.1 wall clock time discrepancy
|
|
1
|
815
|
December 28, 2021
|
|
QCHEM/CHARMM QM?MM Link atom
|
|
3
|
859
|
December 27, 2021
|
|
Units for Gradient of the state energy in force calculation
|
|
1
|
1578
|
December 26, 2021
|
|
Error in TD-DFT (setman/rpa_dia.C): Unable to diagonalize A-B
|
|
3
|
2236
|
December 26, 2021
|
|
How to print the density and gamma on the grids for ground and excited states
|
|
1
|
599
|
December 20, 2021
|