|
Non-performing of DSF calcuation at EOM-CCSD level
|
|
4
|
499
|
August 28, 2024
|
|
Segmentation fault when iterative Hirshfeld analysis is performed
|
|
9
|
562
|
August 28, 2024
|
|
Problems in RAS-CI calculations of open shell radical system
|
|
4
|
660
|
August 28, 2024
|
|
Regarding IQmol-3 new feature
|
|
3
|
411
|
August 27, 2024
|
|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
|
|
3
|
762
|
August 27, 2024
|
|
Calculate the nonadiabatic coupling with external charge
|
|
23
|
986
|
August 23, 2024
|
|
Can libefp work with monovalent ions?
|
|
0
|
372
|
August 20, 2024
|
|
Non-covalent ALMO-EDA charge transfer term
|
|
4
|
439
|
August 15, 2024
|
|
Bonded ALMO-EDA for F2
|
|
5
|
703
|
August 12, 2024
|
|
MECP using penalty-constrained algorithm
|
|
4
|
542
|
August 12, 2024
|
|
BASIS2 and GPUs
|
|
0
|
332
|
August 9, 2024
|
|
CASSCF Gradients
|
|
1
|
457
|
August 8, 2024
|
|
Problem in GetRot
|
|
3
|
492
|
August 8, 2024
|
|
Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
|
|
4
|
989
|
August 7, 2024
|
|
Large imaginary frequencies in ROKS calculations
|
|
8
|
644
|
July 29, 2024
|
|
Run the AIMD under pressure
|
|
4
|
463
|
July 26, 2024
|
|
Excited state PES
|
|
1
|
419
|
July 25, 2024
|
|
Memory error with HF based SAPT
|
|
1
|
401
|
July 25, 2024
|
|
1 particle reduced density matrices of EOM-CCSD states
|
|
5
|
1147
|
July 23, 2024
|
|
CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
|
|
1
|
449
|
July 23, 2024
|
|
Protonated amino acids
|
|
3
|
447
|
July 23, 2024
|
|
ElectricFieldGradient for excited states
|
|
7
|
1645
|
July 22, 2024
|
|
Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
|
|
3
|
369
|
July 21, 2024
|
|
How to calculate exciton binding energy using TDDFT?
|
|
4
|
848
|
July 15, 2024
|
|
D/A participation ratio
|
|
2
|
406
|
July 15, 2024
|
|
Exciton-phonon coupling
|
|
9
|
481
|
July 13, 2024
|
|
Dimer calculation with one frozen molecule
|
|
11
|
666
|
July 13, 2024
|
|
Calculating nonadiabatic couplings in terms of normal modes
|
|
1
|
463
|
July 12, 2024
|
|
def2-TZVP beyond Rb (example: iodine atom)
|
|
1
|
1044
|
July 11, 2024
|
|
Extract intermediate steps for optimized structure
|
|
2
|
501
|
July 9, 2024
|