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Regarding IQmol-3 new feature
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|
3
|
717
|
August 27, 2024
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|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
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3
|
1131
|
August 27, 2024
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Calculate the nonadiabatic coupling with external charge
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23
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2384
|
August 23, 2024
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HOMO-LUMO in SF-TDDFT method
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7
|
2246
|
August 20, 2024
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Can libefp work with monovalent ions?
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0
|
634
|
August 20, 2024
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Q-Chem Webinar 75: The Q-Chem 6 Generation: Features And Developments
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0
|
962
|
August 15, 2024
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Non-covalent ALMO-EDA charge transfer term
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4
|
785
|
August 15, 2024
|
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Bonded ALMO-EDA for F2
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5
|
1164
|
August 12, 2024
|
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Iqmol 3 (latest version)
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2
|
2332
|
August 12, 2024
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MECP using penalty-constrained algorithm
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|
4
|
910
|
August 12, 2024
|
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BASIS2 and GPUs
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0
|
586
|
August 9, 2024
|
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CASSCF Gradients
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1
|
789
|
August 8, 2024
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Problem in GetRot
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3
|
907
|
August 8, 2024
|
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Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
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4
|
2177
|
August 7, 2024
|
|
Large imaginary frequencies in ROKS calculations
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8
|
1136
|
July 29, 2024
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Run the AIMD under pressure
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|
4
|
908
|
July 26, 2024
|
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Excited state PES
|
|
1
|
670
|
July 25, 2024
|
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Memory error with HF based SAPT
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1
|
602
|
July 25, 2024
|
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1 particle reduced density matrices of EOM-CCSD states
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5
|
1740
|
July 23, 2024
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CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
|
|
1
|
751
|
July 23, 2024
|
|
Protonated amino acids
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|
3
|
765
|
July 23, 2024
|
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ElectricFieldGradient for excited states
|
|
7
|
2182
|
July 22, 2024
|
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Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
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3
|
690
|
July 21, 2024
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How to calculate exciton binding energy using TDDFT?
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4
|
1458
|
July 15, 2024
|
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How to fix this problem?
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|
1
|
1132
|
July 15, 2024
|
|
D/A participation ratio
|
|
2
|
710
|
July 15, 2024
|
|
Exciton-phonon coupling
|
|
9
|
1152
|
July 13, 2024
|
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Dimer calculation with one frozen molecule
|
|
11
|
1194
|
July 13, 2024
|
|
Calculating nonadiabatic couplings in terms of normal modes
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|
1
|
860
|
July 12, 2024
|
|
def2-TZVP beyond Rb (example: iodine atom)
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|
1
|
2264
|
July 11, 2024
|