|
Webinar 77: A New Parameterization of the DFT/CIS Method with Applications to X-ray Spectroscopy
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|
0
|
715
|
October 24, 2024
|
|
Questions about geometry optimization and frequency calculations with fixed atoms
|
|
4
|
834
|
October 21, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
|
|
2
|
714
|
October 18, 2024
|
|
Nonadibatic caluclations failure with SMD solvent model
|
|
1
|
607
|
October 16, 2024
|
|
Q chem software
|
|
3
|
846
|
October 10, 2024
|
|
SCF convergence issue in NEO calculations
|
|
3
|
540
|
October 7, 2024
|
|
CDFT-CI with background charges
|
|
1
|
399
|
October 7, 2024
|
|
Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
|
|
5
|
690
|
October 7, 2024
|
|
CCSD Optimization memory issue
|
|
1
|
457
|
October 6, 2024
|
|
NBO Error for a large system
|
|
5
|
704
|
October 2, 2024
|
|
QM/MM calculations
|
|
7
|
913
|
October 1, 2024
|
|
Q-Chem fatal error occurred in module setman/rpa_dia.C, line 59: Unable to diagonalize A-B
|
|
8
|
680
|
September 28, 2024
|
|
Spin Constraint in CDFT
|
|
3
|
623
|
September 24, 2024
|
|
Running Calculations on EDA Intermediate States
|
|
1
|
443
|
September 24, 2024
|
|
Challenges in Hyperfine Coupling Calculations
|
|
1
|
496
|
September 24, 2024
|
|
Failed transition state calculation
|
|
4
|
816
|
September 19, 2024
|
|
Spin-contamination
|
|
4
|
1022
|
September 18, 2024
|
|
Q-Chem fatal error: Unable to diagonalize A-B
|
|
6
|
646
|
September 17, 2024
|
|
Error: Could not open driver file in ReadDriverFromDisk
|
|
2
|
569
|
September 14, 2024
|
|
Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
|
|
14
|
1852
|
September 13, 2024
|
|
Webinar 76: Q-Cloud
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|
0
|
572
|
September 12, 2024
|
|
Q-Chem on Mac/M2 processors
|
|
8
|
1307
|
September 9, 2024
|
|
Regarding Initial Guess
|
|
4
|
586
|
September 6, 2024
|
|
Behavior of FRACTIONAL_ELECTRON
|
|
1
|
568
|
September 3, 2024
|
|
Modifying orbital occupancy
|
|
3
|
846
|
September 3, 2024
|
|
CCSDT iterations are not converging at stretched geometries
|
|
1
|
625
|
September 2, 2024
|
|
Non-performing of DSF calcuation at EOM-CCSD level
|
|
4
|
564
|
August 28, 2024
|
|
Segmentation fault when iterative Hirshfeld analysis is performed
|
|
9
|
660
|
August 28, 2024
|
|
Problems in RAS-CI calculations of open shell radical system
|
|
4
|
725
|
August 28, 2024
|
|
Regarding IQmol-3 new feature
|
|
3
|
469
|
August 27, 2024
|