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Warning with ECPs and SWIG PCM
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4
|
1147
|
March 6, 2022
|
|
Reset of DIIS subspace
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1
|
1070
|
February 25, 2022
|
|
TD-DFT Excited state geometry optimisations using wB97M-V - Analytical gradients
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2
|
1854
|
February 25, 2022
|
|
TDKS job with two input pulses?
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3
|
884
|
February 17, 2022
|
|
Convergence Failure in Constrained Optimization
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7
|
1978
|
February 17, 2022
|
|
ADC(2) NAC and transition dipole moments
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3
|
1312
|
February 14, 2022
|
|
Problem in QMMM energy and gradient, when calculating fused cyclopropane
|
|
1
|
753
|
February 14, 2022
|
|
FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
|
|
7
|
3167
|
February 8, 2022
|
|
Bonded ALMO-EDA jobs failing at last step
|
|
3
|
1287
|
February 6, 2022
|
|
I wander and lost around EOM calculation
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|
3
|
1412
|
February 6, 2022
|
|
Why was GPU not used for this calculation?
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|
4
|
1359
|
January 31, 2022
|
|
Outputs for examples are missing
|
|
2
|
815
|
January 31, 2022
|
|
AIFDEM calculations
|
|
4
|
853
|
January 26, 2022
|
|
Coupling for electron transfer (two monoatomic ions)
|
|
3
|
871
|
January 25, 2022
|
|
AIFDEM triplet state
|
|
6
|
1321
|
January 22, 2022
|
|
Gradient and Hessian printing on S0
|
|
2
|
1101
|
January 20, 2022
|
|
Non-adiabatic coupling calculation
|
|
1
|
1394
|
January 19, 2022
|
|
Silent installation
|
|
1
|
799
|
January 17, 2022
|
|
Print gradient information in SP
|
|
1
|
1059
|
January 15, 2022
|
|
MECI energy convergence
|
|
2
|
1253
|
January 13, 2022
|
|
Fatal error Q-Chem 5.4.2
|
|
7
|
1864
|
January 11, 2022
|
|
QM/MM for large zeolite cluster
|
|
2
|
1070
|
January 11, 2022
|
|
Two link atoms in QCHEM/CHARMM QM/MM
|
|
1
|
856
|
January 10, 2022
|
|
Why qchem stop without any error or tip?
|
|
1
|
1327
|
January 8, 2022
|
|
Trying to Match QCHEM Settings to Gaussian16 Settings
|
|
2
|
3669
|
January 7, 2022
|
|
Denote a fragment as excited state in electronic coupling calculation?
|
|
1
|
822
|
January 7, 2022
|
|
Printing CC kinetic energy
|
|
2
|
797
|
January 4, 2022
|
|
Keep 2 bond lengths the same
|
|
5
|
1373
|
January 3, 2022
|
|
Qchem fatal error
|
|
7
|
4478
|
January 2, 2022
|
|
Q-Chem 5.4.2 and BrianQC 1.2.1 wall clock time discrepancy
|
|
1
|
954
|
December 28, 2021
|