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Fatal error Q-Chem 5.4.2
|
|
7
|
1361
|
January 11, 2022
|
|
QM/MM for large zeolite cluster
|
|
2
|
771
|
January 11, 2022
|
|
Two link atoms in QCHEM/CHARMM QM/MM
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1
|
669
|
January 10, 2022
|
|
Why qchem stop without any error or tip?
|
|
1
|
1079
|
January 8, 2022
|
|
Trying to Match QCHEM Settings to Gaussian16 Settings
|
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2
|
2027
|
January 7, 2022
|
|
Denote a fragment as excited state in electronic coupling calculation?
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1
|
660
|
January 7, 2022
|
|
Printing CC kinetic energy
|
|
2
|
616
|
January 4, 2022
|
|
Keep 2 bond lengths the same
|
|
5
|
1001
|
January 3, 2022
|
|
Qchem fatal error
|
|
7
|
3732
|
January 2, 2022
|
|
Q-Chem 5.4.2 and BrianQC 1.2.1 wall clock time discrepancy
|
|
1
|
757
|
December 28, 2021
|
|
QCHEM/CHARMM QM?MM Link atom
|
|
3
|
796
|
December 27, 2021
|
|
Units for Gradient of the state energy in force calculation
|
|
1
|
1419
|
December 26, 2021
|
|
Error in TD-DFT (setman/rpa_dia.C): Unable to diagonalize A-B
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3
|
2091
|
December 26, 2021
|
|
How to print the density and gamma on the grids for ground and excited states
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1
|
539
|
December 20, 2021
|
|
RAS-2SF Exciton decomposition
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3
|
1758
|
December 15, 2021
|
|
SS(V)PE input question
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4
|
891
|
December 14, 2021
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|
Triplet excited state with SA-SF-DFT
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|
9
|
2164
|
December 12, 2021
|
|
Race Issues On multi-core systems
|
|
2
|
678
|
December 11, 2021
|
|
Herzberg-Teller term
|
|
2
|
727
|
December 10, 2021
|
|
HSE06 functional
|
|
1
|
628
|
December 10, 2021
|
|
Restarting calculations and performing multi-step jobs
|
|
5
|
4901
|
December 9, 2021
|
|
Webinar 59 by David Casanova: Restricted Active Space CI family of methods in Q-Chem
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0
|
888
|
November 22, 2021
|
|
Manual specification of DH-functionals
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|
8
|
1698
|
December 2, 2021
|
|
Editing a post's subject
|
|
5
|
906
|
December 1, 2021
|
|
Restarting finite difference frequency jobs
|
|
2
|
1187
|
November 29, 2021
|
|
Is it possible to print the 2-RDM with Q-Chem?
|
|
3
|
854
|
November 29, 2021
|
|
SCF energy going up in the initial iterations
|
|
3
|
1496
|
November 26, 2021
|
|
Problem with TDDFT excited state frequencies
|
|
4
|
1145
|
November 22, 2021
|
|
EOM-CCSD Natural Transition Orbitals
|
|
6
|
1828
|
November 20, 2021
|
|
How to subtract cube files of electron density generated by QChem?
|
|
6
|
2084
|
November 15, 2021
|