|
NO_REORIENT documentation?
|
|
3
|
1089
|
October 1, 2023
|
|
Segmentation fault in JANUS QM/MM TDDFT
|
|
6
|
1035
|
September 30, 2023
|
|
Orbitals are losing symmetry during optimization
|
|
3
|
1102
|
September 25, 2023
|
|
Is there a default setting for the force of an atom?
|
|
1
|
887
|
September 25, 2023
|
|
Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
|
|
1
|
800
|
September 21, 2023
|
|
Libwa analysis with STATE_ANALYSIS true
|
|
3
|
843
|
September 21, 2023
|
|
Print oscillator strengths from SA-SF-TDDFT
|
|
3
|
898
|
September 16, 2023
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C
|
|
3
|
943
|
September 12, 2023
|
|
Bonded ALMO-EDA functionals and references
|
|
3
|
711
|
September 8, 2023
|
|
Webinar 71 by Mathew Chow: Developing NEO Methods in Q-Chem 6
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|
0
|
719
|
August 28, 2023
|
|
TDDFT Optimization
|
|
4
|
1051
|
August 24, 2023
|
|
How to save integration grid, weight, and density?
|
|
3
|
1054
|
August 23, 2023
|
|
Electronic coupling - CDFT-CI
|
|
4
|
1640
|
August 17, 2023
|
|
The exact meaning of CHELPG_HEAD
|
|
9
|
1076
|
August 16, 2023
|
|
VCI Wavefunction Overlaps?
|
|
0
|
621
|
August 16, 2023
|
|
Omit energy of external charges from calculation
|
|
2
|
801
|
August 10, 2023
|
|
Restraints in optimisation
|
|
6
|
755
|
August 9, 2023
|
|
Extra scratch folders for 6.1
|
|
0
|
599
|
August 9, 2023
|
|
Excited state optimization with RPA approximation
|
|
1
|
1442
|
August 9, 2023
|
|
MECP at CCSD/6-31g level between T0/S1 states
|
|
3
|
1206
|
August 8, 2023
|
|
FNO approximation using single precision
|
|
6
|
762
|
August 5, 2023
|
|
Stability_analysis
|
|
3
|
713
|
August 2, 2023
|
|
Natural Transition Orbitals - TDDFT
|
|
6
|
1870
|
July 31, 2023
|
|
Unit of Electrostatic Potential (ESP) Analysis in IQmol
|
|
1
|
1059
|
July 31, 2023
|
|
Qchem shell script not generated after installation
|
|
7
|
1990
|
July 28, 2023
|
|
ADC(2) Optimization?
|
|
3
|
1183
|
July 27, 2023
|
|
Webinar 70 by Jonathan Wong: Calculating NMR Shielding with GIAO
|
|
0
|
775
|
July 27, 2023
|
|
SOC calculation in EOM-CCSD
|
|
8
|
1977
|
July 26, 2023
|
|
The unit of FED analysis
|
|
1
|
615
|
July 24, 2023
|
|
EE-MBE and MBCP calculations
|
|
11
|
1130
|
July 20, 2023
|