|
Spin Constraint in CDFT
|
|
3
|
354
|
September 24, 2024
|
|
Running Calculations on EDA Intermediate States
|
|
1
|
256
|
September 24, 2024
|
|
Challenges in Hyperfine Coupling Calculations
|
|
1
|
290
|
September 24, 2024
|
|
Failed transition state calculation
|
|
4
|
369
|
September 19, 2024
|
|
Spin-contamination
|
|
4
|
502
|
September 18, 2024
|
|
Q-Chem fatal error: Unable to diagonalize A-B
|
|
6
|
374
|
September 17, 2024
|
|
Error: Could not open driver file in ReadDriverFromDisk
|
|
2
|
348
|
September 14, 2024
|
|
Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
|
|
14
|
875
|
September 13, 2024
|
|
Webinar 76: Q-Cloud
|
|
0
|
268
|
September 12, 2024
|
|
Q-Chem on Mac/M2 processors
|
|
8
|
947
|
September 9, 2024
|
|
Regarding Initial Guess
|
|
4
|
381
|
September 6, 2024
|
|
Behavior of FRACTIONAL_ELECTRON
|
|
1
|
372
|
September 3, 2024
|
|
Modifying orbital occupancy
|
|
3
|
439
|
September 3, 2024
|
|
CCSDT iterations are not converging at stretched geometries
|
|
1
|
389
|
September 2, 2024
|
|
Non-performing of DSF calcuation at EOM-CCSD level
|
|
4
|
356
|
August 28, 2024
|
|
Segmentation fault when iterative Hirshfeld analysis is performed
|
|
9
|
431
|
August 28, 2024
|
|
Problems in RAS-CI calculations of open shell radical system
|
|
4
|
512
|
August 28, 2024
|
|
Regarding IQmol-3 new feature
|
|
3
|
314
|
August 27, 2024
|
|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
|
|
3
|
601
|
August 27, 2024
|
|
Calculate the nonadiabatic coupling with external charge
|
|
23
|
769
|
August 23, 2024
|
|
HOMO-LUMO in SF-TDDFT method
|
|
7
|
663
|
August 20, 2024
|
|
Can libefp work with monovalent ions?
|
|
0
|
279
|
August 20, 2024
|
|
Q-Chem Webinar 75: The Q-Chem 6 Generation: Features And Developments
|
|
0
|
372
|
August 15, 2024
|
|
Non-covalent ALMO-EDA charge transfer term
|
|
4
|
323
|
August 15, 2024
|
|
Bonded ALMO-EDA for F2
|
|
5
|
500
|
August 12, 2024
|
|
Iqmol 3 (latest version)
|
|
2
|
720
|
August 12, 2024
|
|
MECP using penalty-constrained algorithm
|
|
4
|
418
|
August 12, 2024
|
|
BASIS2 and GPUs
|
|
0
|
217
|
August 9, 2024
|
|
CASSCF Gradients
|
|
1
|
359
|
August 8, 2024
|
|
Problem in GetRot
|
|
3
|
337
|
August 8, 2024
|