Q-Chem on Mac/M2 processors
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8
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1128
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September 9, 2024
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Regarding Initial Guess
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4
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464
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September 6, 2024
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Behavior of FRACTIONAL_ELECTRON
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1
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458
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September 3, 2024
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Modifying orbital occupancy
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3
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564
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September 3, 2024
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CCSDT iterations are not converging at stretched geometries
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1
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505
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September 2, 2024
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Non-performing of DSF calcuation at EOM-CCSD level
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4
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470
|
August 28, 2024
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Segmentation fault when iterative Hirshfeld analysis is performed
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9
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511
|
August 28, 2024
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Problems in RAS-CI calculations of open shell radical system
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4
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623
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August 28, 2024
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Regarding IQmol-3 new feature
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3
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387
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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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711
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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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923
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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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1020
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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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348
|
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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468
|
August 15, 2024
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Non-covalent ALMO-EDA charge transfer term
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4
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411
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August 15, 2024
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Bonded ALMO-EDA for F2
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5
|
617
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August 12, 2024
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Iqmol 3 (latest version)
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2
|
1111
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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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499
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August 12, 2024
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BASIS2 and GPUs
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0
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311
|
August 9, 2024
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CASSCF Gradients
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1
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429
|
August 8, 2024
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Problem in GetRot
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3
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437
|
August 8, 2024
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Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
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4
|
914
|
August 7, 2024
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Large imaginary frequencies in ROKS calculations
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8
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605
|
July 29, 2024
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Run the AIMD under pressure
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4
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416
|
July 26, 2024
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Excited state PES
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1
|
380
|
July 25, 2024
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Memory error with HF based SAPT
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1
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373
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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
|
1098
|
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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418
|
July 23, 2024
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Protonated amino acids
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3
|
399
|
July 23, 2024
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ElectricFieldGradient for excited states
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7
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1606
|
July 22, 2024
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