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How to output electrostatic moments?
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3
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1146
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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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1401
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November 19, 2022
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Large system/ low cost methods for bond breaking
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3
|
437
|
November 18, 2022
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Symmetry of normal modes
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1
|
519
|
November 15, 2022
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Memory And Server Configuration
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0
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359
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November 14, 2022
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Frequency Problem
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4
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591
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November 12, 2022
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Cannot generate internal coordinates for geometry optimization
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13
|
895
|
November 10, 2022
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Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:
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2
|
1101
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November 10, 2022
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Not clear about solvent_data file as an input of SMD model
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5
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835
|
November 4, 2022
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Partial geom opt of a linear combination of distances
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5
|
535
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November 4, 2022
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EOM-EA-CCSD Calculations Being Cut Off
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3
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703
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November 2, 2022
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IRC calculation out file
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2
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652
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October 23, 2022
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Intermolecular interaction energy using midbond functions
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6
|
597
|
October 23, 2022
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CIS roots changing order during optimization
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3
|
500
|
October 21, 2022
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Restarting PES scan
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2
|
547
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October 19, 2022
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Using pyscf molecular coefficients as input
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1
|
743
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October 17, 2022
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MEM_STATIC capped in 6.0.1
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2
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450
|
October 15, 2022
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MECP by considering spin orbit coupling
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0
|
455
|
October 15, 2022
|
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No S1 state for benzene when EOM-CCSD is used without symmetry
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2
|
586
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October 15, 2022
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How to obtain properties related to simulation time in RT-TDDFT job
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1
|
552
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October 13, 2022
|
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Non-Iterative Triples Corrections to EOM-CCSD in 5.1 version
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7
|
515
|
October 12, 2022
|
|
Fatal error in newfileman.c
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6
|
1589
|
October 11, 2022
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Weird Behavior with New Geometry Optimizer
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1
|
517
|
October 11, 2022
|
|
How to output the contributions of the couplings when calculating triplet excitation energy transfer
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1
|
514
|
October 11, 2022
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Warning while doing SOC
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2
|
595
|
October 11, 2022
|
|
Q-Chem fatal error occured while uncontracting the basis set
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|
7
|
638
|
October 11, 2022
|
|
Geometry Optimized Structure with 10 imaginary frequencies
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|
6
|
781
|
October 7, 2022
|
|
NMR chemical shifts
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|
9
|
1502
|
October 7, 2022
|
|
Problems with Vibronic calculations?
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6
|
474
|
October 6, 2022
|
|
MECP STATE1 for excited singlet state (S1 or S2) to the first triplet state (T1)
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|
3
|
1010
|
October 6, 2022
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