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Regarding IQmol-3 new feature
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3
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471
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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
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862
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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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1578
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August 23, 2024
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Can libefp work with monovalent ions?
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0
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418
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August 20, 2024
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Non-covalent ALMO-EDA charge transfer term
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4
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521
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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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820
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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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624
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August 12, 2024
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BASIS2 and GPUs
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0
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388
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August 9, 2024
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CASSCF Gradients
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1
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529
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August 8, 2024
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Problem in GetRot
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3
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631
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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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1249
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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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751
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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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639
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July 26, 2024
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Excited state PES
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1
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487
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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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457
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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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1312
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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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516
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July 23, 2024
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Protonated amino acids
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3
|
535
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July 23, 2024
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ElectricFieldGradient for excited states
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7
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1741
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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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472
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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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1032
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July 15, 2024
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D/A participation ratio
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2
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493
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July 15, 2024
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Exciton-phonon coupling
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9
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681
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July 13, 2024
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Dimer calculation with one frozen molecule
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11
|
777
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July 13, 2024
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Calculating nonadiabatic couplings in terms of normal modes
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1
|
593
|
July 12, 2024
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def2-TZVP beyond Rb (example: iodine atom)
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1
|
1306
|
July 11, 2024
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Extract intermediate steps for optimized structure
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2
|
597
|
July 9, 2024
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Energy difference between built-in MBE code and direct QM calculation
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3
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542
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July 8, 2024
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Frequency calculation using Zeroed out hessian technique
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3
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594
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July 7, 2024
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Segmentation fault in State specific PCM/TDDFT
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3
|
535
|
July 6, 2024
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