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Core dumped in q-chem run
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4
|
1830
|
November 29, 2022
|
|
Problem running Q-Chem: Key 'hf/nossa' is not known
|
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3
|
814
|
November 28, 2022
|
|
Computational effort for solvent models
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3
|
772
|
November 26, 2022
|
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Splitting position is out of bounds
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3
|
729
|
November 26, 2022
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The calculation of Biradical with mix of HOMO and LUMO
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1
|
1015
|
November 23, 2022
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|
CMIRS / ISOSVP unexpected behavior
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6
|
1223
|
November 22, 2022
|
|
Having troubles in configuring remote servers for IQmol
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3
|
1318
|
November 21, 2022
|
|
Matching SCF energies in QChem and Gaussian
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2
|
1536
|
November 21, 2022
|
|
How to output electrostatic moments?
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3
|
1656
|
November 19, 2022
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|
Dipole matrix for AO basis
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|
3
|
2137
|
November 19, 2022
|
|
Large system/ low cost methods for bond breaking
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3
|
687
|
November 18, 2022
|
|
Symmetry of normal modes
|
|
1
|
733
|
November 15, 2022
|
|
Memory And Server Configuration
|
|
0
|
571
|
November 14, 2022
|
|
Frequency Problem
|
|
4
|
886
|
November 12, 2022
|
|
Cannot generate internal coordinates for geometry optimization
|
|
13
|
1917
|
November 10, 2022
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:
|
|
2
|
1466
|
November 10, 2022
|
|
EOM-EA-CCSD Calculations Being Cut Off
|
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3
|
1236
|
November 2, 2022
|
|
IRC calculation out file
|
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2
|
1057
|
October 23, 2022
|
|
Intermolecular interaction energy using midbond functions
|
|
6
|
971
|
October 23, 2022
|
|
CIS roots changing order during optimization
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|
3
|
803
|
October 21, 2022
|
|
Restarting PES scan
|
|
2
|
885
|
October 19, 2022
|
|
Using pyscf molecular coefficients as input
|
|
1
|
1497
|
October 17, 2022
|
|
MEM_STATIC capped in 6.0.1
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|
2
|
688
|
October 15, 2022
|
|
MECP by considering spin orbit coupling
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|
0
|
643
|
October 15, 2022
|
|
No S1 state for benzene when EOM-CCSD is used without symmetry
|
|
2
|
850
|
October 15, 2022
|
|
Non-Iterative Triples Corrections to EOM-CCSD in 5.1 version
|
|
7
|
823
|
October 12, 2022
|
|
Fatal error in newfileman.c
|
|
6
|
2506
|
October 11, 2022
|
|
Weird Behavior with New Geometry Optimizer
|
|
1
|
805
|
October 11, 2022
|
|
How to output the contributions of the couplings when calculating triplet excitation energy transfer
|
|
1
|
713
|
October 11, 2022
|
|
Warning while doing SOC
|
|
2
|
1038
|
October 11, 2022
|