|
Stability_analysis
|
|
3
|
757
|
August 2, 2023
|
|
Natural Transition Orbitals - TDDFT
|
|
6
|
1946
|
July 31, 2023
|
|
Error in Q-Chem run part 1
|
|
4
|
1141
|
July 31, 2023
|
|
Unit of Electrostatic Potential (ESP) Analysis in IQmol
|
|
1
|
1115
|
July 31, 2023
|
|
Qchem shell script not generated after installation
|
|
7
|
2055
|
July 28, 2023
|
|
ADC(2) Optimization?
|
|
3
|
1232
|
July 27, 2023
|
|
Webinar 70 by Jonathan Wong: Calculating NMR Shielding with GIAO
|
|
0
|
813
|
July 27, 2023
|
|
SOC calculation in EOM-CCSD
|
|
8
|
2072
|
July 26, 2023
|
|
Hardware for running Q-Chem
|
|
0
|
731
|
July 25, 2023
|
|
The unit of FED analysis
|
|
1
|
647
|
July 24, 2023
|
|
How to do the vibrational emission spectrum ？
|
|
1
|
849
|
July 22, 2023
|
|
EE-MBE and MBCP calculations
|
|
11
|
1189
|
July 20, 2023
|
|
Optimization is not running
|
|
6
|
1025
|
July 19, 2023
|
|
SF_STATES inconsistent
|
|
2
|
756
|
July 17, 2023
|
|
Error in EOM-EE-CCSD and EOM-EE-CC(2,3) calculation
|
|
8
|
1620
|
July 17, 2023
|
|
Showing same state twice in ADC(2) calculation
|
|
0
|
736
|
July 14, 2023
|
|
Problems with vibrational frequency calculation
|
|
4
|
803
|
July 14, 2023
|
|
Can Q-chem calculate vibrational circular dichroism?
|
|
3
|
710
|
July 13, 2023
|
|
Can qchem calculate the vibrational circular dichroism (VCD)?
|
|
1
|
1042
|
July 12, 2023
|
|
Segmentation fault and Aborted
|
|
11
|
2400
|
July 12, 2023
|
|
Mechanical Force
|
|
1
|
611
|
July 11, 2023
|
|
Optimise in the Presence of an Electric Field
|
|
3
|
870
|
July 11, 2023
|
|
Facing issue in optimization
|
|
7
|
1151
|
July 11, 2023
|
|
Setting up Runtime Environment
|
|
0
|
815
|
July 11, 2023
|
|
Freq calculation in QChem not ending
|
|
1
|
861
|
July 9, 2023
|
|
How to get oscillator strength from a cc2 calculation?
|
|
1
|
1341
|
July 6, 2023
|
|
How to get oscillator strength from CC2 calculation by set CC_STATE_TO_OPT?
|
|
1
|
1407
|
July 6, 2023
|
|
Write cubefiles from different calculations on the same grid
|
|
5
|
967
|
July 6, 2023
|
|
SCF failed to converge in CDFT
|
|
3
|
1766
|
July 6, 2023
|
|
Restarting SCF starts SCF all over again
|
|
3
|
819
|
July 6, 2023
|