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Not clear about solvent_data file as an input of SMD model
|
|
5
|
1275
|
November 4, 2022
|
|
Partial geom opt of a linear combination of distances
|
|
5
|
728
|
November 4, 2022
|
|
EOM-EA-CCSD Calculations Being Cut Off
|
|
3
|
1091
|
November 2, 2022
|
|
IRC calculation out file
|
|
2
|
944
|
October 23, 2022
|
|
Intermolecular interaction energy using midbond functions
|
|
6
|
845
|
October 23, 2022
|
|
CIS roots changing order during optimization
|
|
3
|
681
|
October 21, 2022
|
|
Restarting PES scan
|
|
2
|
746
|
October 19, 2022
|
|
Using pyscf molecular coefficients as input
|
|
1
|
1236
|
October 17, 2022
|
|
MEM_STATIC capped in 6.0.1
|
|
2
|
616
|
October 15, 2022
|
|
MECP by considering spin orbit coupling
|
|
0
|
579
|
October 15, 2022
|
|
No S1 state for benzene when EOM-CCSD is used without symmetry
|
|
2
|
784
|
October 15, 2022
|
|
How to obtain properties related to simulation time in RT-TDDFT job
|
|
1
|
707
|
October 13, 2022
|
|
Non-Iterative Triples Corrections to EOM-CCSD in 5.1 version
|
|
7
|
686
|
October 12, 2022
|
|
Fatal error in newfileman.c
|
|
6
|
2237
|
October 11, 2022
|
|
Weird Behavior with New Geometry Optimizer
|
|
1
|
700
|
October 11, 2022
|
|
How to output the contributions of the couplings when calculating triplet excitation energy transfer
|
|
1
|
644
|
October 11, 2022
|
|
Warning while doing SOC
|
|
2
|
897
|
October 11, 2022
|
|
Q-Chem fatal error occured while uncontracting the basis set
|
|
7
|
880
|
October 11, 2022
|
|
Geometry Optimized Structure with 10 imaginary frequencies
|
|
6
|
1191
|
October 7, 2022
|
|
NMR chemical shifts
|
|
9
|
2315
|
October 7, 2022
|
|
Problems with Vibronic calculations?
|
|
6
|
650
|
October 6, 2022
|
|
MECP STATE1 for excited singlet state (S1 or S2) to the first triplet state (T1)
|
|
3
|
1434
|
October 6, 2022
|
|
Force_field_params and LJ potential
|
|
3
|
748
|
October 4, 2022
|
|
Zeroed out Hessian technique
|
|
2
|
959
|
September 30, 2022
|
|
Periodic Calculations in Q-Chem
|
|
1
|
733
|
September 26, 2022
|
|
Keep symmetry turn on while defining solvent
|
|
3
|
676
|
September 26, 2022
|
|
Hirshfeld error - end of file
|
|
8
|
936
|
September 23, 2022
|
|
NTOs from TDDFT
|
|
7
|
879
|
September 23, 2022
|
|
How to write the input file to calculate the triplet excited energy transfer
|
|
0
|
606
|
September 21, 2022
|
|
Triplet energy transfer
|
|
2
|
1234
|
September 21, 2022
|