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Cannot generate internal coordinates for geometry optimization
|
|
13
|
595
|
November 10, 2022
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|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384:
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2
|
874
|
November 10, 2022
|
|
Not clear about solvent_data file as an input of SMD model
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5
|
567
|
November 4, 2022
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|
Partial geom opt of a linear combination of distances
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5
|
406
|
November 4, 2022
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|
EOM-EA-CCSD Calculations Being Cut Off
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3
|
547
|
November 2, 2022
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|
IRC calculation out file
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|
2
|
462
|
October 23, 2022
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|
Intermolecular interaction energy using midbond functions
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|
6
|
460
|
October 23, 2022
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|
CIS roots changing order during optimization
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3
|
345
|
October 21, 2022
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|
Restarting PES scan
|
|
2
|
412
|
October 19, 2022
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|
Using pyscf molecular coefficients as input
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|
1
|
580
|
October 17, 2022
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|
MEM_STATIC capped in 6.0.1
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2
|
354
|
October 15, 2022
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|
MECP by considering spin orbit coupling
|
|
0
|
360
|
October 15, 2022
|
|
No S1 state for benzene when EOM-CCSD is used without symmetry
|
|
2
|
447
|
October 15, 2022
|
|
How to obtain properties related to simulation time in RT-TDDFT job
|
|
1
|
374
|
October 13, 2022
|
|
Non-Iterative Triples Corrections to EOM-CCSD in 5.1 version
|
|
7
|
426
|
October 12, 2022
|
|
Fatal error in newfileman.c
|
|
6
|
1146
|
October 11, 2022
|
|
Weird Behavior with New Geometry Optimizer
|
|
1
|
365
|
October 11, 2022
|
|
How to output the contributions of the couplings when calculating triplet excitation energy transfer
|
|
1
|
348
|
October 11, 2022
|
|
Warning while doing SOC
|
|
2
|
413
|
October 11, 2022
|
|
Q-Chem fatal error occured while uncontracting the basis set
|
|
7
|
462
|
October 11, 2022
|
|
Geometry Optimized Structure with 10 imaginary frequencies
|
|
6
|
568
|
October 7, 2022
|
|
NMR chemical shifts
|
|
9
|
959
|
October 7, 2022
|
|
Problems with Vibronic calculations?
|
|
6
|
353
|
October 6, 2022
|
|
MECP STATE1 for excited singlet state (S1 or S2) to the first triplet state (T1)
|
|
3
|
735
|
October 6, 2022
|
|
Force_field_params and LJ potential
|
|
3
|
404
|
October 4, 2022
|
|
Zeroed out Hessian technique
|
|
2
|
382
|
September 30, 2022
|
|
Periodic Calculations in Q-Chem
|
|
1
|
451
|
September 26, 2022
|
|
Keep symmetry turn on while defining solvent
|
|
3
|
375
|
September 26, 2022
|
|
Hirshfeld error - end of file
|
|
8
|
578
|
September 23, 2022
|
|
NTOs from TDDFT
|
|
7
|
519
|
September 23, 2022
|