|
Bonded ALMO-EDA functionals and references
|
|
3
|
669
|
September 8, 2023
|
|
Webinar 71 by Mathew Chow: Developing NEO Methods in Q-Chem 6
|
|
0
|
682
|
August 28, 2023
|
|
TDDFT Optimization
|
|
4
|
990
|
August 24, 2023
|
|
How to save integration grid, weight, and density?
|
|
3
|
990
|
August 23, 2023
|
|
Electronic coupling - CDFT-CI
|
|
4
|
1509
|
August 17, 2023
|
|
The exact meaning of CHELPG_HEAD
|
|
9
|
971
|
August 16, 2023
|
|
VCI Wavefunction Overlaps?
|
|
0
|
590
|
August 16, 2023
|
|
Omit energy of external charges from calculation
|
|
2
|
756
|
August 10, 2023
|
|
Restraints in optimisation
|
|
6
|
704
|
August 9, 2023
|
|
Extra scratch folders for 6.1
|
|
0
|
555
|
August 9, 2023
|
|
Excited state optimization with RPA approximation
|
|
1
|
1323
|
August 9, 2023
|
|
MECP at CCSD/6-31g level between T0/S1 states
|
|
3
|
1141
|
August 8, 2023
|
|
FNO approximation using single precision
|
|
6
|
698
|
August 5, 2023
|
|
Stability_analysis
|
|
3
|
666
|
August 2, 2023
|
|
Natural Transition Orbitals - TDDFT
|
|
6
|
1701
|
July 31, 2023
|
|
Unit of Electrostatic Potential (ESP) Analysis in IQmol
|
|
1
|
1006
|
July 31, 2023
|
|
Qchem shell script not generated after installation
|
|
7
|
1895
|
July 28, 2023
|
|
ADC(2) Optimization?
|
|
3
|
1153
|
July 27, 2023
|
|
Webinar 70 by Jonathan Wong: Calculating NMR Shielding with GIAO
|
|
0
|
723
|
July 27, 2023
|
|
SOC calculation in EOM-CCSD
|
|
8
|
1859
|
July 26, 2023
|
|
The unit of FED analysis
|
|
1
|
587
|
July 24, 2023
|
|
EE-MBE and MBCP calculations
|
|
11
|
1040
|
July 20, 2023
|
|
Optimization is not running
|
|
6
|
887
|
July 19, 2023
|
|
SF_STATES inconsistent
|
|
2
|
665
|
July 17, 2023
|
|
Showing same state twice in ADC(2) calculation
|
|
0
|
657
|
July 14, 2023
|
|
Problems with vibrational frequency calculation
|
|
4
|
697
|
July 14, 2023
|
|
Can Q-chem calculate vibrational circular dichroism?
|
|
3
|
608
|
July 13, 2023
|
|
Can qchem calculate the vibrational circular dichroism (VCD)?
|
|
1
|
920
|
July 12, 2023
|
|
Segmentation fault and Aborted
|
|
11
|
1989
|
July 12, 2023
|
|
Mechanical Force
|
|
1
|
540
|
July 11, 2023
|