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Using pyscf molecular coefficients as input
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1
|
1725
|
October 17, 2022
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MEM_STATIC capped in 6.0.1
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2
|
759
|
October 15, 2022
|
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MECP by considering spin orbit coupling
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0
|
730
|
October 15, 2022
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No S1 state for benzene when EOM-CCSD is used without symmetry
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2
|
943
|
October 15, 2022
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How to obtain properties related to simulation time in RT-TDDFT job
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1
|
880
|
October 13, 2022
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Non-Iterative Triples Corrections to EOM-CCSD in 5.1 version
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|
7
|
932
|
October 12, 2022
|
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Fatal error in newfileman.c
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6
|
2852
|
October 11, 2022
|
|
Weird Behavior with New Geometry Optimizer
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1
|
911
|
October 11, 2022
|
|
How to output the contributions of the couplings when calculating triplet excitation energy transfer
|
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1
|
789
|
October 11, 2022
|
|
Warning while doing SOC
|
|
2
|
1187
|
October 11, 2022
|
|
Q-Chem fatal error occured while uncontracting the basis set
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7
|
1149
|
October 11, 2022
|
|
Geometry Optimized Structure with 10 imaginary frequencies
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6
|
1736
|
October 7, 2022
|
|
NMR chemical shifts
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9
|
3107
|
October 7, 2022
|
|
Problems with Vibronic calculations?
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|
6
|
838
|
October 6, 2022
|
|
MECP STATE1 for excited singlet state (S1 or S2) to the first triplet state (T1)
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3
|
1979
|
October 6, 2022
|
|
Force_field_params and LJ potential
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3
|
925
|
October 4, 2022
|
|
Zeroed out Hessian technique
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|
2
|
1175
|
September 30, 2022
|
|
Periodic Calculations in Q-Chem
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|
1
|
881
|
September 26, 2022
|
|
Keep symmetry turn on while defining solvent
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3
|
879
|
September 26, 2022
|
|
Hirshfeld error - end of file
|
|
8
|
1523
|
September 23, 2022
|
|
NTOs from TDDFT
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|
7
|
1123
|
September 23, 2022
|
|
How to write the input file to calculate the triplet excited energy transfer
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0
|
751
|
September 21, 2022
|
|
Triplet energy transfer
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|
2
|
1400
|
September 21, 2022
|
|
Some Questions about Fragment Excitation Difference
|
|
1
|
1205
|
September 21, 2022
|
|
Force_field_params OPLSAA
|
|
6
|
796
|
September 19, 2022
|
|
Compute overlap between orbitals in TD-DFT
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|
7
|
2321
|
September 18, 2022
|
|
Q-Chem Webinar 66: Decoding chemical information from vibrational spectroscopy data (Local vibrational mode theory)
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0
|
883
|
September 15, 2022
|
|
Hessian does not have the desired local structure
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|
2
|
1132
|
September 14, 2022
|
|
Import Error in transition metal ADC(2) calculation - Help requested
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|
1
|
912
|
September 13, 2022
|
|
Warning in CM5/ Hirshfeld population analysis
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|
1
|
881
|
September 11, 2022
|