|
QM/MM calculation error
|
|
3
|
205
|
November 26, 2024
|
|
Unavailability of EOM-EA-CC(2,3) and doubt about EOM-EA-CCSDT method
|
|
3
|
166
|
November 26, 2024
|
|
CASSCF Optimization?
|
|
3
|
215
|
November 15, 2024
|
|
Qcprog.exe not found
|
|
3
|
168
|
November 12, 2024
|
|
TPDM is not correctly computed error
|
|
4
|
170
|
November 8, 2024
|
|
LOWDIN_POPULATION and HF
|
|
6
|
181
|
November 7, 2024
|
|
Temperature effect
|
|
1
|
170
|
November 5, 2024
|
|
CDFT: Spin Constraints
|
|
3
|
190
|
November 4, 2024
|
|
FileMan error: Error reading bytes in file FILE_SET_TMP_SS
|
|
4
|
229
|
November 4, 2024
|
|
Molecular Orbitals
|
|
2
|
151
|
November 1, 2024
|
|
CHELPG charges for excited EOM-EE-CCSD states
|
|
12
|
312
|
November 3, 2024
|
|
How to specify multiplicity in input file?
|
|
1
|
156
|
October 31, 2024
|
|
STATE_ANALYSIS in AIMD jobs
|
|
1
|
173
|
October 29, 2024
|
|
PCM and Detachment/attachment density
|
|
5
|
192
|
October 25, 2024
|
|
Print wavefunction of EOM-CC calculation of excited states
|
|
0
|
136
|
October 25, 2024
|
|
Questions about geometry optimization and frequency calculations with fixed atoms
|
|
4
|
296
|
October 21, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
|
|
2
|
346
|
October 18, 2024
|
|
Nonadibatic caluclations failure with SMD solvent model
|
|
1
|
238
|
October 16, 2024
|
|
SCF convergence issue in NEO calculations
|
|
3
|
214
|
October 7, 2024
|
|
CDFT-CI with background charges
|
|
1
|
176
|
October 7, 2024
|
|
Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
|
|
5
|
309
|
October 7, 2024
|
|
CCSD Optimization memory issue
|
|
1
|
206
|
October 6, 2024
|
|
NBO Error for a large system
|
|
5
|
281
|
October 2, 2024
|
|
QM/MM calculations
|
|
7
|
263
|
October 1, 2024
|
|
Q-Chem fatal error occurred in module setman/rpa_dia.C, line 59: Unable to diagonalize A-B
|
|
8
|
260
|
September 28, 2024
|
|
Spin Constraint in CDFT
|
|
3
|
234
|
September 24, 2024
|
|
Running Calculations on EDA Intermediate States
|
|
1
|
188
|
September 24, 2024
|
|
Challenges in Hyperfine Coupling Calculations
|
|
1
|
209
|
September 24, 2024
|
|
Failed transition state calculation
|
|
4
|
258
|
September 19, 2024
|
|
Spin-contamination
|
|
4
|
327
|
September 18, 2024
|