|
Regarding Initial Guess
|
|
4
|
657
|
September 6, 2024
|
|
Behavior of FRACTIONAL_ELECTRON
|
|
1
|
689
|
September 3, 2024
|
|
Modifying orbital occupancy
|
|
3
|
1026
|
September 3, 2024
|
|
CCSDT iterations are not converging at stretched geometries
|
|
1
|
725
|
September 2, 2024
|
|
Non-performing of DSF calcuation at EOM-CCSD level
|
|
4
|
692
|
August 28, 2024
|
|
Segmentation fault when iterative Hirshfeld analysis is performed
|
|
9
|
800
|
August 28, 2024
|
|
Problems in RAS-CI calculations of open shell radical system
|
|
4
|
840
|
August 28, 2024
|
|
Regarding IQmol-3 new feature
|
|
3
|
567
|
August 27, 2024
|
|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
|
|
3
|
990
|
August 27, 2024
|
|
Calculate the nonadiabatic coupling with external charge
|
|
23
|
1910
|
August 23, 2024
|
|
HOMO-LUMO in SF-TDDFT method
|
|
7
|
1816
|
August 20, 2024
|
|
Can libefp work with monovalent ions?
|
|
0
|
512
|
August 20, 2024
|
|
Q-Chem Webinar 75: The Q-Chem 6 Generation: Features And Developments
|
|
0
|
802
|
August 15, 2024
|
|
Non-covalent ALMO-EDA charge transfer term
|
|
4
|
635
|
August 15, 2024
|
|
Bonded ALMO-EDA for F2
|
|
5
|
971
|
August 12, 2024
|
|
Iqmol 3 (latest version)
|
|
2
|
2033
|
August 12, 2024
|
|
MECP using penalty-constrained algorithm
|
|
4
|
749
|
August 12, 2024
|
|
BASIS2 and GPUs
|
|
0
|
476
|
August 9, 2024
|
|
CASSCF Gradients
|
|
1
|
636
|
August 8, 2024
|
|
Problem in GetRot
|
|
3
|
740
|
August 8, 2024
|
|
Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
|
|
4
|
1726
|
August 7, 2024
|
|
Large imaginary frequencies in ROKS calculations
|
|
8
|
918
|
July 29, 2024
|
|
Run the AIMD under pressure
|
|
4
|
768
|
July 26, 2024
|
|
Excited state PES
|
|
1
|
564
|
July 25, 2024
|
|
Memory error with HF based SAPT
|
|
1
|
511
|
July 25, 2024
|
|
1 particle reduced density matrices of EOM-CCSD states
|
|
5
|
1470
|
July 23, 2024
|
|
CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
|
|
1
|
607
|
July 23, 2024
|
|
Protonated amino acids
|
|
3
|
617
|
July 23, 2024
|
|
ElectricFieldGradient for excited states
|
|
7
|
1940
|
July 22, 2024
|
|
Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
|
|
3
|
558
|
July 21, 2024
|