|
SCF convergence issue in NEO calculations
|
|
3
|
493
|
October 7, 2024
|
|
CDFT-CI with background charges
|
|
1
|
377
|
October 7, 2024
|
|
Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
|
|
5
|
641
|
October 7, 2024
|
|
CCSD Optimization memory issue
|
|
1
|
424
|
October 6, 2024
|
|
NBO Error for a large system
|
|
5
|
651
|
October 2, 2024
|
|
QM/MM calculations
|
|
7
|
835
|
October 1, 2024
|
|
Q-Chem fatal error occurred in module setman/rpa_dia.C, line 59: Unable to diagonalize A-B
|
|
8
|
621
|
September 28, 2024
|
|
Spin Constraint in CDFT
|
|
3
|
572
|
September 24, 2024
|
|
Running Calculations on EDA Intermediate States
|
|
1
|
413
|
September 24, 2024
|
|
Challenges in Hyperfine Coupling Calculations
|
|
1
|
447
|
September 24, 2024
|
|
Failed transition state calculation
|
|
4
|
728
|
September 19, 2024
|
|
Spin-contamination
|
|
4
|
896
|
September 18, 2024
|
|
Q-Chem fatal error: Unable to diagonalize A-B
|
|
6
|
612
|
September 17, 2024
|
|
Error: Could not open driver file in ReadDriverFromDisk
|
|
2
|
538
|
September 14, 2024
|
|
Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
|
|
14
|
1647
|
September 13, 2024
|
|
Webinar 76: Q-Cloud
|
|
0
|
516
|
September 12, 2024
|
|
Q-Chem on Mac/M2 processors
|
|
8
|
1235
|
September 9, 2024
|
|
Regarding Initial Guess
|
|
4
|
554
|
September 6, 2024
|
|
Behavior of FRACTIONAL_ELECTRON
|
|
1
|
525
|
September 3, 2024
|
|
Modifying orbital occupancy
|
|
3
|
780
|
September 3, 2024
|
|
CCSDT iterations are not converging at stretched geometries
|
|
1
|
571
|
September 2, 2024
|
|
Non-performing of DSF calcuation at EOM-CCSD level
|
|
4
|
534
|
August 28, 2024
|
|
Segmentation fault when iterative Hirshfeld analysis is performed
|
|
9
|
616
|
August 28, 2024
|
|
Problems in RAS-CI calculations of open shell radical system
|
|
4
|
685
|
August 28, 2024
|
|
Regarding IQmol-3 new feature
|
|
3
|
440
|
August 27, 2024
|
|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
|
|
3
|
805
|
August 27, 2024
|
|
Calculate the nonadiabatic coupling with external charge
|
|
23
|
1225
|
August 23, 2024
|
|
HOMO-LUMO in SF-TDDFT method
|
|
7
|
1353
|
August 20, 2024
|
|
Can libefp work with monovalent ions?
|
|
0
|
388
|
August 20, 2024
|
|
Q-Chem Webinar 75: The Q-Chem 6 Generation: Features And Developments
|
|
0
|
664
|
August 15, 2024
|