|
VCI Wavefunction Overlaps?
|
|
0
|
471
|
August 16, 2023
|
|
Omit energy of external charges from calculation
|
|
2
|
625
|
August 10, 2023
|
|
Restraints in optimisation
|
|
6
|
489
|
August 9, 2023
|
|
Extra scratch folders for 6.1
|
|
0
|
453
|
August 9, 2023
|
|
Excited state optimization with RPA approximation
|
|
1
|
1056
|
August 9, 2023
|
|
MECP at CCSD/6-31g level between T0/S1 states
|
|
3
|
911
|
August 8, 2023
|
|
FNO approximation using single precision
|
|
6
|
534
|
August 5, 2023
|
|
Stability_analysis
|
|
3
|
522
|
August 2, 2023
|
|
Natural Transition Orbitals - TDDFT
|
|
6
|
1167
|
July 31, 2023
|
|
Error in Q-Chem run part 1
|
|
4
|
801
|
July 31, 2023
|
|
Unit of Electrostatic Potential (ESP) Analysis in IQmol
|
|
1
|
772
|
July 31, 2023
|
|
Qchem shell script not generated after installation
|
|
7
|
1602
|
July 28, 2023
|
|
ADC(2) Optimization?
|
|
3
|
958
|
July 27, 2023
|
|
Webinar 70 by Jonathan Wong: Calculating NMR Shielding with GIAO
|
|
0
|
596
|
July 27, 2023
|
|
SOC calculation in EOM-CCSD
|
|
8
|
1359
|
July 26, 2023
|
|
Hardware for running Q-Chem
|
|
0
|
531
|
July 25, 2023
|
|
The unit of FED analysis
|
|
1
|
487
|
July 24, 2023
|
|
How to do the vibrational emission spectrum ？
|
|
1
|
634
|
July 22, 2023
|
|
EE-MBE and MBCP calculations
|
|
11
|
784
|
July 20, 2023
|
|
Optimization is not running
|
|
6
|
612
|
July 19, 2023
|
|
SF_STATES inconsistent
|
|
2
|
526
|
July 17, 2023
|
|
Error in EOM-EE-CCSD and EOM-EE-CC(2,3) calculation
|
|
8
|
1036
|
July 17, 2023
|
|
Showing same state twice in ADC(2) calculation
|
|
0
|
523
|
July 14, 2023
|
|
Problems with vibrational frequency calculation
|
|
4
|
512
|
July 14, 2023
|
|
Can Q-chem calculate vibrational circular dichroism?
|
|
3
|
469
|
July 13, 2023
|
|
Can qchem calculate the vibrational circular dichroism (VCD)?
|
|
1
|
790
|
July 12, 2023
|
|
Segmentation fault and Aborted
|
|
11
|
1291
|
July 12, 2023
|
|
Mechanical Force
|
|
1
|
423
|
July 11, 2023
|
|
Optimise in the Presence of an Electric Field
|
|
3
|
594
|
July 11, 2023
|
|
Facing issue in optimization
|
|
7
|
704
|
July 11, 2023
|