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Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
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3
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859
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August 27, 2024
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Calculate the nonadiabatic coupling with external charge
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23
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1558
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August 23, 2024
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HOMO-LUMO in SF-TDDFT method
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7
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1457
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August 20, 2024
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Can libefp work with monovalent ions?
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0
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416
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August 20, 2024
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Q-Chem Webinar 75: The Q-Chem 6 Generation: Features And Developments
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0
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708
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August 15, 2024
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Non-covalent ALMO-EDA charge transfer term
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4
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519
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August 15, 2024
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Bonded ALMO-EDA for F2
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5
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817
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August 12, 2024
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Iqmol 3 (latest version)
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2
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1751
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August 12, 2024
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MECP using penalty-constrained algorithm
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4
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622
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August 12, 2024
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BASIS2 and GPUs
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0
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385
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August 9, 2024
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CASSCF Gradients
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1
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527
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August 8, 2024
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Problem in GetRot
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3
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621
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August 8, 2024
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Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
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4
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1234
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August 7, 2024
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Large imaginary frequencies in ROKS calculations
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8
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745
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July 29, 2024
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Run the AIMD under pressure
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4
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631
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July 26, 2024
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Excited state PES
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1
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485
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July 25, 2024
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Memory error with HF based SAPT
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1
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455
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July 25, 2024
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1 particle reduced density matrices of EOM-CCSD states
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5
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1305
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July 23, 2024
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CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
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1
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513
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July 23, 2024
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Protonated amino acids
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3
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532
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July 23, 2024
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ElectricFieldGradient for excited states
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7
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1738
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July 22, 2024
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Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
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3
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471
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July 21, 2024
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How to calculate exciton binding energy using TDDFT?
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4
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1022
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July 15, 2024
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How to fix this problem?
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1
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892
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July 15, 2024
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D/A participation ratio
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2
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482
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July 15, 2024
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Exciton-phonon coupling
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9
|
676
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July 13, 2024
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Dimer calculation with one frozen molecule
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11
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773
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July 13, 2024
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Calculating nonadiabatic couplings in terms of normal modes
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1
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589
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July 12, 2024
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def2-TZVP beyond Rb (example: iodine atom)
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1
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1294
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July 11, 2024
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Extract intermediate steps for optimized structure
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2
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591
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July 9, 2024
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