|
Omit energy of external charges from calculation
|
|
2
|
893
|
August 10, 2023
|
|
Restraints in optimisation
|
|
6
|
874
|
August 9, 2023
|
|
Extra scratch folders for 6.1
|
|
0
|
661
|
August 9, 2023
|
|
Excited state optimization with RPA approximation
|
|
1
|
1581
|
August 9, 2023
|
|
MECP at CCSD/6-31g level between T0/S1 states
|
|
3
|
1294
|
August 8, 2023
|
|
FNO approximation using single precision
|
|
6
|
864
|
August 5, 2023
|
|
Stability_analysis
|
|
3
|
814
|
August 2, 2023
|
|
Natural Transition Orbitals - TDDFT
|
|
6
|
2052
|
July 31, 2023
|
|
Error in Q-Chem run part 1
|
|
4
|
1206
|
July 31, 2023
|
|
Unit of Electrostatic Potential (ESP) Analysis in IQmol
|
|
1
|
1167
|
July 31, 2023
|
|
Qchem shell script not generated after installation
|
|
7
|
2146
|
July 28, 2023
|
|
ADC(2) Optimization?
|
|
3
|
1279
|
July 27, 2023
|
|
Webinar 70 by Jonathan Wong: Calculating NMR Shielding with GIAO
|
|
0
|
860
|
July 27, 2023
|
|
SOC calculation in EOM-CCSD
|
|
8
|
2153
|
July 26, 2023
|
|
Hardware for running Q-Chem
|
|
0
|
770
|
July 25, 2023
|
|
The unit of FED analysis
|
|
1
|
683
|
July 24, 2023
|
|
How to do the vibrational emission spectrum ？
|
|
1
|
897
|
July 22, 2023
|
|
EE-MBE and MBCP calculations
|
|
11
|
1263
|
July 20, 2023
|
|
Optimization is not running
|
|
6
|
1083
|
July 19, 2023
|
|
SF_STATES inconsistent
|
|
2
|
797
|
July 17, 2023
|
|
Error in EOM-EE-CCSD and EOM-EE-CC(2,3) calculation
|
|
8
|
1760
|
July 17, 2023
|
|
Showing same state twice in ADC(2) calculation
|
|
0
|
782
|
July 14, 2023
|
|
Problems with vibrational frequency calculation
|
|
4
|
858
|
July 14, 2023
|
|
Can Q-chem calculate vibrational circular dichroism?
|
|
3
|
759
|
July 13, 2023
|
|
Can qchem calculate the vibrational circular dichroism (VCD)?
|
|
1
|
1110
|
July 12, 2023
|
|
Segmentation fault and Aborted
|
|
11
|
2518
|
July 12, 2023
|
|
Mechanical Force
|
|
1
|
650
|
July 11, 2023
|
|
Optimise in the Presence of an Electric Field
|
|
3
|
907
|
July 11, 2023
|
|
Facing issue in optimization
|
|
7
|
1226
|
July 11, 2023
|
|
Setting up Runtime Environment
|
|
0
|
853
|
July 11, 2023
|