|
PCM and Detachment/attachment density
|
|
5
|
893
|
October 25, 2024
|
|
Print wavefunction of EOM-CC calculation of excited states
|
|
0
|
494
|
October 25, 2024
|
|
Questions about geometry optimization and frequency calculations with fixed atoms
|
|
4
|
1354
|
October 21, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
|
|
2
|
980
|
October 18, 2024
|
|
Nonadibatic caluclations failure with SMD solvent model
|
|
1
|
949
|
October 16, 2024
|
|
SCF convergence issue in NEO calculations
|
|
3
|
818
|
October 7, 2024
|
|
CDFT-CI with background charges
|
|
1
|
598
|
October 7, 2024
|
|
Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
|
|
5
|
1007
|
October 7, 2024
|
|
CCSD Optimization memory issue
|
|
1
|
695
|
October 6, 2024
|
|
NBO Error for a large system
|
|
5
|
1064
|
October 2, 2024
|
|
QM/MM calculations
|
|
7
|
1355
|
October 1, 2024
|
|
Q-Chem fatal error occurred in module setman/rpa_dia.C, line 59: Unable to diagonalize A-B
|
|
8
|
1010
|
September 28, 2024
|
|
Spin Constraint in CDFT
|
|
3
|
929
|
September 24, 2024
|
|
Running Calculations on EDA Intermediate States
|
|
1
|
651
|
September 24, 2024
|
|
Challenges in Hyperfine Coupling Calculations
|
|
1
|
711
|
September 24, 2024
|
|
Failed transition state calculation
|
|
4
|
1325
|
September 19, 2024
|
|
Spin-contamination
|
|
4
|
2153
|
September 18, 2024
|
|
Q-Chem fatal error: Unable to diagonalize A-B
|
|
6
|
945
|
September 17, 2024
|
|
Error: Could not open driver file in ReadDriverFromDisk
|
|
2
|
798
|
September 14, 2024
|
|
Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
|
|
14
|
3636
|
September 13, 2024
|
|
Q-Chem on Mac/M2 processors
|
|
8
|
1814
|
September 9, 2024
|
|
Regarding Initial Guess
|
|
4
|
765
|
September 6, 2024
|
|
Behavior of FRACTIONAL_ELECTRON
|
|
1
|
824
|
September 3, 2024
|
|
CCSDT iterations are not converging at stretched geometries
|
|
1
|
847
|
September 2, 2024
|
|
Non-performing of DSF calcuation at EOM-CCSD level
|
|
4
|
839
|
August 28, 2024
|
|
Segmentation fault when iterative Hirshfeld analysis is performed
|
|
9
|
1008
|
August 28, 2024
|
|
Problems in RAS-CI calculations of open shell radical system
|
|
4
|
994
|
August 28, 2024
|
|
Regarding IQmol-3 new feature
|
|
3
|
720
|
August 27, 2024
|
|
Q-Chem Webinar 72: Multiscale free energy simulations of biochemical reactions using QMHub
|
|
3
|
1135
|
August 27, 2024
|
|
Calculate the nonadiabatic coupling with external charge
|
|
23
|
2395
|
August 23, 2024
|