|
Print oscillator strengths from SA-SF-TDDFT
|
|
3
|
666
|
September 16, 2023
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C
|
|
3
|
669
|
September 12, 2023
|
|
Bonded ALMO-EDA functionals and references
|
|
3
|
503
|
September 8, 2023
|
|
Webinar 71 by Mathew Chow: Developing NEO Methods in Q-Chem 6
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|
0
|
552
|
August 28, 2023
|
|
TDDFT Optimization
|
|
4
|
784
|
August 24, 2023
|
|
How to save integration grid, weight, and density?
|
|
3
|
714
|
August 23, 2023
|
|
Electronic coupling - CDFT-CI
|
|
4
|
1181
|
August 17, 2023
|
|
The exact meaning of CHELPG_HEAD
|
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9
|
649
|
August 16, 2023
|
|
VCI Wavefunction Overlaps?
|
|
0
|
464
|
August 16, 2023
|
|
Omit energy of external charges from calculation
|
|
2
|
612
|
August 10, 2023
|
|
Restraints in optimisation
|
|
6
|
481
|
August 9, 2023
|
|
Extra scratch folders for 6.1
|
|
0
|
442
|
August 9, 2023
|
|
Excited state optimization with RPA approximation
|
|
1
|
1042
|
August 9, 2023
|
|
MECP at CCSD/6-31g level between T0/S1 states
|
|
3
|
893
|
August 8, 2023
|
|
FNO approximation using single precision
|
|
6
|
523
|
August 5, 2023
|
|
Stability_analysis
|
|
3
|
515
|
August 2, 2023
|
|
Natural Transition Orbitals - TDDFT
|
|
6
|
1137
|
July 31, 2023
|
|
Unit of Electrostatic Potential (ESP) Analysis in IQmol
|
|
1
|
763
|
July 31, 2023
|
|
Qchem shell script not generated after installation
|
|
7
|
1588
|
July 28, 2023
|
|
ADC(2) Optimization?
|
|
3
|
949
|
July 27, 2023
|
|
Webinar 70 by Jonathan Wong: Calculating NMR Shielding with GIAO
|
|
0
|
584
|
July 27, 2023
|
|
SOC calculation in EOM-CCSD
|
|
8
|
1342
|
July 26, 2023
|
|
The unit of FED analysis
|
|
1
|
479
|
July 24, 2023
|
|
EE-MBE and MBCP calculations
|
|
11
|
759
|
July 20, 2023
|
|
Optimization is not running
|
|
6
|
598
|
July 19, 2023
|
|
SF_STATES inconsistent
|
|
2
|
515
|
July 17, 2023
|
|
Showing same state twice in ADC(2) calculation
|
|
0
|
515
|
July 14, 2023
|
|
Problems with vibrational frequency calculation
|
|
4
|
503
|
July 14, 2023
|
|
Can Q-chem calculate vibrational circular dichroism?
|
|
3
|
461
|
July 13, 2023
|
|
Can qchem calculate the vibrational circular dichroism (VCD)?
|
|
1
|
783
|
July 12, 2023
|