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Problems in RAS-CI calculations of open shell radical system
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4
|
835
|
August 28, 2024
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Regarding IQmol-3 new feature
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3
|
559
|
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
|
982
|
August 27, 2024
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Calculate the nonadiabatic coupling with external charge
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23
|
1882
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August 23, 2024
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Can libefp work with monovalent ions?
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0
|
506
|
August 20, 2024
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Non-covalent ALMO-EDA charge transfer term
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4
|
630
|
August 15, 2024
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Bonded ALMO-EDA for F2
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5
|
948
|
August 12, 2024
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MECP using penalty-constrained algorithm
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4
|
742
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August 12, 2024
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BASIS2 and GPUs
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0
|
468
|
August 9, 2024
|
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CASSCF Gradients
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1
|
628
|
August 8, 2024
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Problem in GetRot
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3
|
732
|
August 8, 2024
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Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
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4
|
1696
|
August 7, 2024
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Large imaginary frequencies in ROKS calculations
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8
|
907
|
July 29, 2024
|
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Run the AIMD under pressure
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4
|
758
|
July 26, 2024
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Excited state PES
|
|
1
|
561
|
July 25, 2024
|
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Memory error with HF based SAPT
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1
|
509
|
July 25, 2024
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1 particle reduced density matrices of EOM-CCSD states
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5
|
1459
|
July 23, 2024
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CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
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1
|
600
|
July 23, 2024
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Protonated amino acids
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|
3
|
612
|
July 23, 2024
|
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ElectricFieldGradient for excited states
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7
|
1925
|
July 22, 2024
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Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
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3
|
554
|
July 21, 2024
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How to calculate exciton binding energy using TDDFT?
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4
|
1213
|
July 15, 2024
|
|
D/A participation ratio
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|
2
|
583
|
July 15, 2024
|
|
Exciton-phonon coupling
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|
9
|
897
|
July 13, 2024
|
|
Dimer calculation with one frozen molecule
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11
|
965
|
July 13, 2024
|
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Calculating nonadiabatic couplings in terms of normal modes
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|
1
|
698
|
July 12, 2024
|
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def2-TZVP beyond Rb (example: iodine atom)
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|
1
|
1670
|
July 11, 2024
|
|
Extract intermediate steps for optimized structure
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2
|
679
|
July 9, 2024
|
|
Energy difference between built-in MBE code and direct QM calculation
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3
|
644
|
July 8, 2024
|
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Frequency calculation using Zeroed out hessian technique
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|
3
|
683
|
July 7, 2024
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