|
RAS-2SF convergence problem
|
|
10
|
1482
|
October 15, 2023
|
|
Maximum number of SCF cycles reached for frequency calculation
|
|
1
|
1296
|
October 10, 2023
|
|
Cannot disable emprical scalings in OOMP2 calculation
|
|
2
|
872
|
October 7, 2023
|
|
Printing specific COVPs
|
|
2
|
1035
|
October 6, 2023
|
|
Derivative of the dipole moment with respect to cartesian coordinates
|
|
2
|
939
|
October 5, 2023
|
|
Problem with output
|
|
1
|
775
|
October 5, 2023
|
|
Permanent dipole moment in Q-Chem and IQmol
|
|
3
|
985
|
October 2, 2023
|
|
NO_REORIENT documentation?
|
|
3
|
1139
|
October 1, 2023
|
|
Segmentation fault in JANUS QM/MM TDDFT
|
|
6
|
1082
|
September 30, 2023
|
|
Orbitals are losing symmetry during optimization
|
|
3
|
1153
|
September 25, 2023
|
|
Is there a default setting for the force of an atom?
|
|
1
|
926
|
September 25, 2023
|
|
Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
|
|
1
|
845
|
September 21, 2023
|
|
Libwa analysis with STATE_ANALYSIS true
|
|
3
|
879
|
September 21, 2023
|
|
Print oscillator strengths from SA-SF-TDDFT
|
|
3
|
942
|
September 16, 2023
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C
|
|
3
|
990
|
September 12, 2023
|
|
Bonded ALMO-EDA functionals and references
|
|
3
|
755
|
September 8, 2023
|
|
Webinar 71 by Mathew Chow: Developing NEO Methods in Q-Chem 6
|
|
0
|
750
|
August 28, 2023
|
|
Multiprocessor, gpu and iqmol
|
|
3
|
1000
|
August 28, 2023
|
|
TDDFT Optimization
|
|
4
|
1109
|
August 24, 2023
|
|
Parallel Q-Chem Jobs
|
|
2
|
1125
|
August 23, 2023
|
|
How to save integration grid, weight, and density?
|
|
3
|
1118
|
August 23, 2023
|
|
Electronic coupling - CDFT-CI
|
|
4
|
1726
|
August 17, 2023
|
|
The exact meaning of CHELPG_HEAD
|
|
9
|
1156
|
August 16, 2023
|
|
VCI Wavefunction Overlaps?
|
|
0
|
650
|
August 16, 2023
|
|
Omit energy of external charges from calculation
|
|
2
|
847
|
August 10, 2023
|
|
Restraints in optimisation
|
|
6
|
809
|
August 9, 2023
|
|
Extra scratch folders for 6.1
|
|
0
|
629
|
August 9, 2023
|
|
Excited state optimization with RPA approximation
|
|
1
|
1513
|
August 9, 2023
|
|
MECP at CCSD/6-31g level between T0/S1 states
|
|
3
|
1248
|
August 8, 2023
|
|
FNO approximation using single precision
|
|
6
|
814
|
August 5, 2023
|