|
Molecular Orbitals
|
|
2
|
314
|
November 1, 2024
|
|
CHELPG charges for excited EOM-EE-CCSD states
|
|
12
|
616
|
November 3, 2024
|
|
Explicit Solvation Models in Q-Chem
|
|
2
|
662
|
November 1, 2024
|
|
How to specify multiplicity in input file?
|
|
1
|
303
|
October 31, 2024
|
|
STATE_ANALYSIS in AIMD jobs
|
|
1
|
320
|
October 29, 2024
|
|
TS search without exact hessian
|
|
5
|
409
|
October 29, 2024
|
|
PCM and Detachment/attachment density
|
|
5
|
401
|
October 25, 2024
|
|
Print wavefunction of EOM-CC calculation of excited states
|
|
0
|
270
|
October 25, 2024
|
|
Webinar 77: A New Parameterization of the DFT/CIS Method with Applications to X-ray Spectroscopy
|
|
0
|
450
|
October 24, 2024
|
|
Questions about geometry optimization and frequency calculations with fixed atoms
|
|
4
|
615
|
October 21, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
|
|
2
|
593
|
October 18, 2024
|
|
Nonadibatic caluclations failure with SMD solvent model
|
|
1
|
472
|
October 16, 2024
|
|
Q chem software
|
|
3
|
541
|
October 10, 2024
|
|
SCF convergence issue in NEO calculations
|
|
3
|
415
|
October 7, 2024
|
|
CDFT-CI with background charges
|
|
1
|
335
|
October 7, 2024
|
|
Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
|
|
5
|
542
|
October 7, 2024
|
|
CCSD Optimization memory issue
|
|
1
|
362
|
October 6, 2024
|
|
NBO Error for a large system
|
|
5
|
510
|
October 2, 2024
|
|
QM/MM calculations
|
|
7
|
707
|
October 1, 2024
|
|
Q-Chem fatal error occurred in module setman/rpa_dia.C, line 59: Unable to diagonalize A-B
|
|
8
|
507
|
September 28, 2024
|
|
Spin Constraint in CDFT
|
|
3
|
472
|
September 24, 2024
|
|
Running Calculations on EDA Intermediate States
|
|
1
|
357
|
September 24, 2024
|
|
Challenges in Hyperfine Coupling Calculations
|
|
1
|
382
|
September 24, 2024
|
|
Failed transition state calculation
|
|
4
|
585
|
September 19, 2024
|
|
Spin-contamination
|
|
4
|
695
|
September 18, 2024
|
|
Q-Chem fatal error: Unable to diagonalize A-B
|
|
6
|
535
|
September 17, 2024
|
|
Error: Could not open driver file in ReadDriverFromDisk
|
|
2
|
479
|
September 14, 2024
|
|
Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
|
|
14
|
1317
|
September 13, 2024
|
|
Webinar 76: Q-Cloud
|
|
0
|
347
|
September 12, 2024
|
|
Q-Chem on Mac/M2 processors
|
|
8
|
1124
|
September 9, 2024
|