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Warning with ECPs and SWIG PCM
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4
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1156
|
March 6, 2022
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|
Reset of DIIS subspace
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1
|
1078
|
February 25, 2022
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|
TD-DFT Excited state geometry optimisations using wB97M-V - Analytical gradients
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2
|
1885
|
February 25, 2022
|
|
Mouse hovering feature broken in the online manual for Q-Chem
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1
|
1034
|
February 24, 2022
|
|
TDKS job with two input pulses?
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3
|
893
|
February 17, 2022
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|
Convergence Failure in Constrained Optimization
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|
7
|
1993
|
February 17, 2022
|
|
ADC(2) NAC and transition dipole moments
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3
|
1326
|
February 14, 2022
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|
Problem in QMMM energy and gradient, when calculating fused cyclopropane
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|
1
|
758
|
February 14, 2022
|
|
FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
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|
7
|
3185
|
February 8, 2022
|
|
Bonded ALMO-EDA jobs failing at last step
|
|
3
|
1302
|
February 6, 2022
|
|
I wander and lost around EOM calculation
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|
3
|
1429
|
February 6, 2022
|
|
Why was GPU not used for this calculation?
|
|
4
|
1383
|
January 31, 2022
|
|
Outputs for examples are missing
|
|
2
|
820
|
January 31, 2022
|
|
Webinar 60 by Diptarka Hait: Orbital Optimized Density Functional Theory for Electronic Excited States
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|
0
|
1380
|
January 26, 2022
|
|
AIFDEM calculations
|
|
4
|
860
|
January 26, 2022
|
|
Coupling for electron transfer (two monoatomic ions)
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|
3
|
885
|
January 25, 2022
|
|
AIFDEM triplet state
|
|
6
|
1335
|
January 22, 2022
|
|
Gradient and Hessian printing on S0
|
|
2
|
1110
|
January 20, 2022
|
|
Non-adiabatic coupling calculation
|
|
1
|
1418
|
January 19, 2022
|
|
Silent installation
|
|
1
|
805
|
January 17, 2022
|
|
Print gradient information in SP
|
|
1
|
1067
|
January 15, 2022
|
|
MECI energy convergence
|
|
2
|
1264
|
January 13, 2022
|
|
Fatal error Q-Chem 5.4.2
|
|
7
|
1889
|
January 11, 2022
|
|
QM/MM for large zeolite cluster
|
|
2
|
1080
|
January 11, 2022
|
|
Two link atoms in QCHEM/CHARMM QM/MM
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|
1
|
863
|
January 10, 2022
|
|
Why qchem stop without any error or tip?
|
|
1
|
1331
|
January 8, 2022
|
|
Trying to Match QCHEM Settings to Gaussian16 Settings
|
|
2
|
3782
|
January 7, 2022
|
|
Denote a fragment as excited state in electronic coupling calculation?
|
|
1
|
825
|
January 7, 2022
|
|
Printing CC kinetic energy
|
|
2
|
806
|
January 4, 2022
|
|
Keep 2 bond lengths the same
|
|
5
|
1401
|
January 3, 2022
|