|
Omit energy of external charges from calculation
|
|
2
|
365
|
August 10, 2023
|
|
Restraints in optimisation
|
|
6
|
279
|
August 9, 2023
|
|
Extra scratch folders for 6.1
|
|
0
|
257
|
August 9, 2023
|
|
Excited state optimization with RPA approximation
|
|
1
|
576
|
August 9, 2023
|
|
MECP at CCSD/6-31g level between T0/S1 states
|
|
3
|
568
|
August 8, 2023
|
|
FNO approximation using single precision
|
|
6
|
299
|
August 5, 2023
|
|
Stability_analysis
|
|
3
|
304
|
August 2, 2023
|
|
Natural Transition Orbitals - TDDFT
|
|
6
|
549
|
July 31, 2023
|
|
Unit of Electrostatic Potential (ESP) Analysis in IQmol
|
|
1
|
384
|
July 31, 2023
|
|
Qchem shell script not generated after installation
|
|
7
|
1142
|
July 28, 2023
|
|
ADC(2) Optimization?
|
|
3
|
707
|
July 27, 2023
|
|
Webinar 70 by Jonathan Wong: Calculating NMR Shielding with GIAO
|
|
0
|
355
|
July 27, 2023
|
|
SOC calculation in EOM-CCSD
|
|
8
|
695
|
July 26, 2023
|
|
The unit of FED analysis
|
|
1
|
300
|
July 24, 2023
|
|
EE-MBE and MBCP calculations
|
|
11
|
425
|
July 20, 2023
|
|
Optimization is not running
|
|
6
|
343
|
July 19, 2023
|
|
SF_STATES inconsistent
|
|
2
|
298
|
July 17, 2023
|
|
Showing same state twice in ADC(2) calculation
|
|
0
|
268
|
July 14, 2023
|
|
Problems with vibrational frequency calculation
|
|
4
|
300
|
July 14, 2023
|
|
Can Q-chem calculate vibrational circular dichroism?
|
|
3
|
272
|
July 13, 2023
|
|
Can qchem calculate the vibrational circular dichroism (VCD)?
|
|
1
|
483
|
July 12, 2023
|
|
Segmentation fault and Aborted
|
|
11
|
616
|
July 12, 2023
|
|
Mechanical Force
|
|
1
|
239
|
July 11, 2023
|
|
Optimise in the Presence of an Electric Field
|
|
3
|
307
|
July 11, 2023
|
|
Facing issue in optimization
|
|
7
|
390
|
July 11, 2023
|
|
Setting up Runtime Environment
|
|
0
|
318
|
July 11, 2023
|
|
Freq calculation in QChem not ending
|
|
1
|
319
|
July 9, 2023
|
|
How to get oscillator strength from a cc2 calculation?
|
|
1
|
527
|
July 6, 2023
|
|
Write cubefiles from different calculations on the same grid
|
|
5
|
293
|
July 6, 2023
|
|
Restarting SCF starts SCF all over again
|
|
3
|
299
|
July 6, 2023
|