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File name length problem?
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1
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694
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November 30, 2022
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NMR calculation for only 1 type of atom
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5
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799
|
November 30, 2022
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Core dumped in q-chem run
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4
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1441
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November 29, 2022
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Problem running Q-Chem: Key 'hf/nossa' is not known
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3
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622
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November 28, 2022
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Computational effort for solvent models
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3
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613
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November 26, 2022
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Splitting position is out of bounds
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3
|
610
|
November 26, 2022
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The calculation of Biradical with mix of HOMO and LUMO
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1
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813
|
November 23, 2022
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CMIRS / ISOSVP unexpected behavior
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6
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869
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November 22, 2022
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Having troubles in configuring remote servers for IQmol
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3
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1061
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November 21, 2022
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Matching SCF energies in QChem and Gaussian
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2
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1198
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November 21, 2022
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How to output electrostatic moments?
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3
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1366
|
November 19, 2022
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Dipole matrix for AO basis
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3
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1705
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November 19, 2022
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Large system/ low cost methods for bond breaking
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3
|
525
|
November 18, 2022
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Symmetry of normal modes
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1
|
596
|
November 15, 2022
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Memory And Server Configuration
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0
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436
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November 14, 2022
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Frequency Problem
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4
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689
|
November 12, 2022
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Cannot generate internal coordinates for geometry optimization
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13
|
1179
|
November 10, 2022
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|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:
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2
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1253
|
November 10, 2022
|
|
EOM-EA-CCSD Calculations Being Cut Off
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3
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974
|
November 2, 2022
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IRC calculation out file
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2
|
820
|
October 23, 2022
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Intermolecular interaction energy using midbond functions
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6
|
718
|
October 23, 2022
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CIS roots changing order during optimization
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3
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611
|
October 21, 2022
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Restarting PES scan
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|
2
|
667
|
October 19, 2022
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Using pyscf molecular coefficients as input
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1
|
1078
|
October 17, 2022
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MEM_STATIC capped in 6.0.1
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2
|
549
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October 15, 2022
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MECP by considering spin orbit coupling
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0
|
535
|
October 15, 2022
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No S1 state for benzene when EOM-CCSD is used without symmetry
|
|
2
|
715
|
October 15, 2022
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Non-Iterative Triples Corrections to EOM-CCSD in 5.1 version
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7
|
604
|
October 12, 2022
|
|
Fatal error in newfileman.c
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6
|
1939
|
October 11, 2022
|
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Weird Behavior with New Geometry Optimizer
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1
|
631
|
October 11, 2022
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