|
NBO Error for a large system
|
|
5
|
463
|
October 2, 2024
|
|
QM/MM calculations
|
|
7
|
596
|
October 1, 2024
|
|
Q-Chem fatal error occurred in module setman/rpa_dia.C, line 59: Unable to diagonalize A-B
|
|
8
|
456
|
September 28, 2024
|
|
Spin Constraint in CDFT
|
|
3
|
418
|
September 24, 2024
|
|
Running Calculations on EDA Intermediate States
|
|
1
|
325
|
September 24, 2024
|
|
Challenges in Hyperfine Coupling Calculations
|
|
1
|
347
|
September 24, 2024
|
|
Failed transition state calculation
|
|
4
|
515
|
September 19, 2024
|
|
Spin-contamination
|
|
4
|
607
|
September 18, 2024
|
|
Q-Chem fatal error: Unable to diagonalize A-B
|
|
6
|
485
|
September 17, 2024
|
|
Error: Could not open driver file in ReadDriverFromDisk
|
|
2
|
449
|
September 14, 2024
|
|
Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
|
|
14
|
1138
|
September 13, 2024
|
|
Q-Chem on Mac/M2 processors
|
|
8
|
1063
|
September 9, 2024
|
|
Regarding Initial Guess
|
|
4
|
432
|
September 6, 2024
|
|
Behavior of FRACTIONAL_ELECTRON
|
|
1
|
429
|
September 3, 2024
|
|
CCSDT iterations are not converging at stretched geometries
|
|
1
|
472
|
September 2, 2024
|
|
Non-performing of DSF calcuation at EOM-CCSD level
|
|
4
|
417
|
August 28, 2024
|
|
Segmentation fault when iterative Hirshfeld analysis is performed
|
|
9
|
481
|
August 28, 2024
|
|
Problems in RAS-CI calculations of open shell radical system
|
|
4
|
578
|
August 28, 2024
|
|
Regarding IQmol-3 new feature
|
|
3
|
360
|
August 27, 2024
|
|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
|
|
3
|
666
|
August 27, 2024
|
|
Calculate the nonadiabatic coupling with external charge
|
|
23
|
854
|
August 23, 2024
|
|
Can libefp work with monovalent ions?
|
|
0
|
324
|
August 20, 2024
|
|
Non-covalent ALMO-EDA charge transfer term
|
|
4
|
381
|
August 15, 2024
|
|
Bonded ALMO-EDA for F2
|
|
5
|
569
|
August 12, 2024
|
|
MECP using penalty-constrained algorithm
|
|
4
|
467
|
August 12, 2024
|
|
BASIS2 and GPUs
|
|
0
|
262
|
August 9, 2024
|
|
CASSCF Gradients
|
|
1
|
405
|
August 8, 2024
|
|
Problem in GetRot
|
|
3
|
399
|
August 8, 2024
|
|
Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
|
|
4
|
751
|
August 7, 2024
|
|
Large imaginary frequencies in ROKS calculations
|
|
8
|
571
|
July 29, 2024
|