|
Error: Could not open driver file in ReadDriverFromDisk
|
|
2
|
697
|
September 14, 2024
|
|
Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
|
|
14
|
3245
|
September 13, 2024
|
|
Q-Chem on Mac/M2 processors
|
|
8
|
1634
|
September 9, 2024
|
|
Regarding Initial Guess
|
|
4
|
686
|
September 6, 2024
|
|
Behavior of FRACTIONAL_ELECTRON
|
|
1
|
725
|
September 3, 2024
|
|
CCSDT iterations are not converging at stretched geometries
|
|
1
|
759
|
September 2, 2024
|
|
Non-performing of DSF calcuation at EOM-CCSD level
|
|
4
|
722
|
August 28, 2024
|
|
Segmentation fault when iterative Hirshfeld analysis is performed
|
|
9
|
845
|
August 28, 2024
|
|
Problems in RAS-CI calculations of open shell radical system
|
|
4
|
885
|
August 28, 2024
|
|
Regarding IQmol-3 new feature
|
|
3
|
605
|
August 27, 2024
|
|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
|
|
3
|
1029
|
August 27, 2024
|
|
Calculate the nonadiabatic coupling with external charge
|
|
23
|
2052
|
August 23, 2024
|
|
Can libefp work with monovalent ions?
|
|
0
|
545
|
August 20, 2024
|
|
Non-covalent ALMO-EDA charge transfer term
|
|
4
|
669
|
August 15, 2024
|
|
Bonded ALMO-EDA for F2
|
|
5
|
1023
|
August 12, 2024
|
|
MECP using penalty-constrained algorithm
|
|
4
|
787
|
August 12, 2024
|
|
BASIS2 and GPUs
|
|
0
|
502
|
August 9, 2024
|
|
CASSCF Gradients
|
|
1
|
698
|
August 8, 2024
|
|
Problem in GetRot
|
|
3
|
790
|
August 8, 2024
|
|
Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
|
|
4
|
1884
|
August 7, 2024
|
|
Large imaginary frequencies in ROKS calculations
|
|
8
|
964
|
July 29, 2024
|
|
Run the AIMD under pressure
|
|
4
|
807
|
July 26, 2024
|
|
Excited state PES
|
|
1
|
596
|
July 25, 2024
|
|
Memory error with HF based SAPT
|
|
1
|
533
|
July 25, 2024
|
|
1 particle reduced density matrices of EOM-CCSD states
|
|
5
|
1538
|
July 23, 2024
|
|
CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
|
|
1
|
651
|
July 23, 2024
|
|
Protonated amino acids
|
|
3
|
653
|
July 23, 2024
|
|
ElectricFieldGradient for excited states
|
|
7
|
2045
|
July 22, 2024
|
|
Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
|
|
3
|
599
|
July 21, 2024
|
|
How to calculate exciton binding energy using TDDFT?
|
|
4
|
1299
|
July 15, 2024
|