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How to output electrostatic moments?
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3
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1250
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November 19, 2022
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Dipole matrix for AO basis
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3
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1558
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November 19, 2022
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Large system/ low cost methods for bond breaking
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3
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481
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November 18, 2022
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Symmetry of normal modes
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1
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554
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November 15, 2022
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Memory And Server Configuration
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0
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397
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November 14, 2022
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Frequency Problem
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4
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640
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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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1029
|
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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1186
|
November 10, 2022
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EOM-EA-CCSD Calculations Being Cut Off
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3
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815
|
November 2, 2022
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IRC calculation out file
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2
|
722
|
October 23, 2022
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Intermolecular interaction energy using midbond functions
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6
|
643
|
October 23, 2022
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CIS roots changing order during optimization
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3
|
546
|
October 21, 2022
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Restarting PES scan
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2
|
615
|
October 19, 2022
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Using pyscf molecular coefficients as input
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1
|
891
|
October 17, 2022
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MEM_STATIC capped in 6.0.1
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2
|
496
|
October 15, 2022
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MECP by considering spin orbit coupling
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0
|
493
|
October 15, 2022
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No S1 state for benzene when EOM-CCSD is used without symmetry
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2
|
650
|
October 15, 2022
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Non-Iterative Triples Corrections to EOM-CCSD in 5.1 version
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7
|
560
|
October 12, 2022
|
|
Fatal error in newfileman.c
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6
|
1765
|
October 11, 2022
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|
Weird Behavior with New Geometry Optimizer
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1
|
574
|
October 11, 2022
|
|
How to output the contributions of the couplings when calculating triplet excitation energy transfer
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1
|
558
|
October 11, 2022
|
|
Warning while doing SOC
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2
|
655
|
October 11, 2022
|
|
Q-Chem fatal error occured while uncontracting the basis set
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7
|
707
|
October 11, 2022
|
|
Geometry Optimized Structure with 10 imaginary frequencies
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6
|
905
|
October 7, 2022
|
|
Problems with Vibronic calculations?
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6
|
527
|
October 6, 2022
|
|
MECP STATE1 for excited singlet state (S1 or S2) to the first triplet state (T1)
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3
|
1142
|
October 6, 2022
|
|
Zeroed out Hessian technique
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|
2
|
693
|
September 30, 2022
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|
Periodic Calculations in Q-Chem
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|
1
|
630
|
September 26, 2022
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Keep symmetry turn on while defining solvent
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3
|
551
|
September 26, 2022
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Hirshfeld error - end of file
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|
8
|
764
|
September 23, 2022
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