|
CDFT: Spin Constraints
|
|
3
|
593
|
November 4, 2024
|
|
FileMan error: Error reading bytes in file FILE_SET_TMP_SS
|
|
4
|
480
|
November 4, 2024
|
|
Molecular Orbitals
|
|
2
|
339
|
November 1, 2024
|
|
CHELPG charges for excited EOM-EE-CCSD states
|
|
12
|
693
|
November 3, 2024
|
|
How to specify multiplicity in input file?
|
|
1
|
331
|
October 31, 2024
|
|
STATE_ANALYSIS in AIMD jobs
|
|
1
|
352
|
October 29, 2024
|
|
PCM and Detachment/attachment density
|
|
5
|
451
|
October 25, 2024
|
|
Print wavefunction of EOM-CC calculation of excited states
|
|
0
|
297
|
October 25, 2024
|
|
Questions about geometry optimization and frequency calculations with fixed atoms
|
|
4
|
702
|
October 21, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
|
|
2
|
628
|
October 18, 2024
|
|
Nonadibatic caluclations failure with SMD solvent model
|
|
1
|
509
|
October 16, 2024
|
|
SCF convergence issue in NEO calculations
|
|
3
|
452
|
October 7, 2024
|
|
CDFT-CI with background charges
|
|
1
|
355
|
October 7, 2024
|
|
Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
|
|
5
|
595
|
October 7, 2024
|
|
CCSD Optimization memory issue
|
|
1
|
388
|
October 6, 2024
|
|
NBO Error for a large system
|
|
5
|
572
|
October 2, 2024
|
|
QM/MM calculations
|
|
7
|
771
|
October 1, 2024
|
|
Q-Chem fatal error occurred in module setman/rpa_dia.C, line 59: Unable to diagonalize A-B
|
|
8
|
563
|
September 28, 2024
|
|
Spin Constraint in CDFT
|
|
3
|
531
|
September 24, 2024
|
|
Running Calculations on EDA Intermediate States
|
|
1
|
384
|
September 24, 2024
|
|
Challenges in Hyperfine Coupling Calculations
|
|
1
|
410
|
September 24, 2024
|
|
Failed transition state calculation
|
|
4
|
656
|
September 19, 2024
|
|
Spin-contamination
|
|
4
|
801
|
September 18, 2024
|
|
Q-Chem fatal error: Unable to diagonalize A-B
|
|
6
|
578
|
September 17, 2024
|
|
Error: Could not open driver file in ReadDriverFromDisk
|
|
2
|
515
|
September 14, 2024
|
|
Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
|
|
14
|
1483
|
September 13, 2024
|
|
Q-Chem on Mac/M2 processors
|
|
8
|
1183
|
September 9, 2024
|
|
Regarding Initial Guess
|
|
4
|
501
|
September 6, 2024
|
|
Behavior of FRACTIONAL_ELECTRON
|
|
1
|
495
|
September 3, 2024
|
|
CCSDT iterations are not converging at stretched geometries
|
|
1
|
533
|
September 2, 2024
|