|
Regarding Initial Guess
|
|
4
|
425
|
September 6, 2024
|
|
Behavior of FRACTIONAL_ELECTRON
|
|
1
|
425
|
September 3, 2024
|
|
Modifying orbital occupancy
|
|
3
|
511
|
September 3, 2024
|
|
CCSDT iterations are not converging at stretched geometries
|
|
1
|
468
|
September 2, 2024
|
|
Non-performing of DSF calcuation at EOM-CCSD level
|
|
4
|
415
|
August 28, 2024
|
|
Segmentation fault when iterative Hirshfeld analysis is performed
|
|
9
|
475
|
August 28, 2024
|
|
Problems in RAS-CI calculations of open shell radical system
|
|
4
|
569
|
August 28, 2024
|
|
Regarding IQmol-3 new feature
|
|
3
|
352
|
August 27, 2024
|
|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
|
|
3
|
655
|
August 27, 2024
|
|
Calculate the nonadiabatic coupling with external charge
|
|
23
|
841
|
August 23, 2024
|
|
HOMO-LUMO in SF-TDDFT method
|
|
7
|
844
|
August 20, 2024
|
|
Can libefp work with monovalent ions?
|
|
0
|
320
|
August 20, 2024
|
|
Q-Chem Webinar 75: The Q-Chem 6 Generation: Features And Developments
|
|
0
|
423
|
August 15, 2024
|
|
Non-covalent ALMO-EDA charge transfer term
|
|
4
|
377
|
August 15, 2024
|
|
Bonded ALMO-EDA for F2
|
|
5
|
563
|
August 12, 2024
|
|
Iqmol 3 (latest version)
|
|
2
|
909
|
August 12, 2024
|
|
MECP using penalty-constrained algorithm
|
|
4
|
465
|
August 12, 2024
|
|
BASIS2 and GPUs
|
|
0
|
257
|
August 9, 2024
|
|
CASSCF Gradients
|
|
1
|
401
|
August 8, 2024
|
|
Problem in GetRot
|
|
3
|
395
|
August 8, 2024
|
|
Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
|
|
4
|
739
|
August 7, 2024
|
|
Large imaginary frequencies in ROKS calculations
|
|
8
|
564
|
July 29, 2024
|
|
Run the AIMD under pressure
|
|
4
|
377
|
July 26, 2024
|
|
Excited state PES
|
|
1
|
335
|
July 25, 2024
|
|
Memory error with HF based SAPT
|
|
1
|
344
|
July 25, 2024
|
|
1 particle reduced density matrices of EOM-CCSD states
|
|
5
|
1034
|
July 23, 2024
|
|
CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
|
|
1
|
386
|
July 23, 2024
|
|
Protonated amino acids
|
|
3
|
360
|
July 23, 2024
|
|
ElectricFieldGradient for excited states
|
|
7
|
1541
|
July 22, 2024
|
|
Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
|
|
3
|
307
|
July 21, 2024
|