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Problem running Q-Chem: Key 'hf/nossa' is not known
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3
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724
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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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677
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November 26, 2022
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Splitting position is out of bounds
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3
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663
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November 26, 2022
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The calculation of Biradical with mix of HOMO and LUMO
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1
|
898
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November 23, 2022
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CMIRS / ISOSVP unexpected behavior
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6
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995
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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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1186
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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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1381
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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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1532
|
November 19, 2022
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Dipole matrix for AO basis
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3
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1947
|
November 19, 2022
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Large system/ low cost methods for bond breaking
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3
|
594
|
November 18, 2022
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Symmetry of normal modes
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1
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646
|
November 15, 2022
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Memory And Server Configuration
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0
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481
|
November 14, 2022
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Frequency Problem
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4
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807
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November 12, 2022
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Cannot generate internal coordinates for geometry optimization
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13
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1594
|
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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1341
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November 10, 2022
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EOM-EA-CCSD Calculations Being Cut Off
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3
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1094
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November 2, 2022
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IRC calculation out file
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2
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947
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October 23, 2022
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Intermolecular interaction energy using midbond functions
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6
|
849
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October 23, 2022
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CIS roots changing order during optimization
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3
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683
|
October 21, 2022
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Restarting PES scan
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2
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751
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October 19, 2022
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Using pyscf molecular coefficients as input
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1
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1239
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October 17, 2022
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MEM_STATIC capped in 6.0.1
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2
|
618
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October 15, 2022
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MECP by considering spin orbit coupling
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0
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581
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October 15, 2022
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No S1 state for benzene when EOM-CCSD is used without symmetry
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2
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786
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October 15, 2022
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Non-Iterative Triples Corrections to EOM-CCSD in 5.1 version
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7
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690
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October 12, 2022
|
|
Fatal error in newfileman.c
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6
|
2243
|
October 11, 2022
|
|
Weird Behavior with New Geometry Optimizer
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1
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704
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October 11, 2022
|
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How to output the contributions of the couplings when calculating triplet excitation energy transfer
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1
|
647
|
October 11, 2022
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Warning while doing SOC
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2
|
900
|
October 11, 2022
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Q-Chem fatal error occured while uncontracting the basis set
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7
|
887
|
October 11, 2022
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