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FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
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7
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3442
|
February 8, 2022
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Bonded ALMO-EDA jobs failing at last step
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3
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1448
|
February 6, 2022
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I wander and lost around EOM calculation
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3
|
1577
|
February 6, 2022
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Why was GPU not used for this calculation?
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4
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1601
|
January 31, 2022
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Outputs for examples are missing
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2
|
932
|
January 31, 2022
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Webinar 60 by Diptarka Hait: Orbital Optimized Density Functional Theory for Electronic Excited States
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0
|
1554
|
January 26, 2022
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AIFDEM calculations
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4
|
1036
|
January 26, 2022
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Coupling for electron transfer (two monoatomic ions)
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3
|
1017
|
January 25, 2022
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AIFDEM triplet state
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6
|
1484
|
January 22, 2022
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Gradient and Hessian printing on S0
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2
|
1252
|
January 20, 2022
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Non-adiabatic coupling calculation
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1
|
1702
|
January 19, 2022
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Silent installation
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1
|
917
|
January 17, 2022
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Print gradient information in SP
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1
|
1183
|
January 15, 2022
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MECI energy convergence
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2
|
1520
|
January 13, 2022
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Fatal error Q-Chem 5.4.2
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7
|
2105
|
January 11, 2022
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QM/MM for large zeolite cluster
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2
|
1229
|
January 11, 2022
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Two link atoms in QCHEM/CHARMM QM/MM
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1
|
977
|
January 10, 2022
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|
Why qchem stop without any error or tip?
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|
1
|
1444
|
January 8, 2022
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|
Trying to Match QCHEM Settings to Gaussian16 Settings
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2
|
4435
|
January 7, 2022
|
|
Denote a fragment as excited state in electronic coupling calculation?
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1
|
924
|
January 7, 2022
|
|
Printing CC kinetic energy
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2
|
946
|
January 4, 2022
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Keep 2 bond lengths the same
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|
5
|
1587
|
January 3, 2022
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Qchem fatal error
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|
7
|
4966
|
January 2, 2022
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Q-Chem 5.4.2 and BrianQC 1.2.1 wall clock time discrepancy
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1
|
1098
|
December 28, 2021
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QCHEM/CHARMM QM?MM Link atom
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3
|
1157
|
December 27, 2021
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Units for Gradient of the state energy in force calculation
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1
|
2647
|
December 26, 2021
|
|
Error in TD-DFT (setman/rpa_dia.C): Unable to diagonalize A-B
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3
|
2600
|
December 26, 2021
|
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How to print the density and gamma on the grids for ground and excited states
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1
|
838
|
December 20, 2021
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RAS-2SF Exciton decomposition
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3
|
2385
|
December 15, 2021
|
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SS(V)PE input question
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4
|
1406
|
December 14, 2021
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