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Print oscillator strengths from SA-SF-TDDFT
|
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3
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602
|
September 16, 2023
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Q-Chem fatal error occurred in module libmdc/newfileman.C
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3
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597
|
September 12, 2023
|
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Bonded ALMO-EDA functionals and references
|
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3
|
451
|
September 8, 2023
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Webinar 71 by Mathew Chow: Developing NEO Methods in Q-Chem 6
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0
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496
|
August 28, 2023
|
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Multiprocessor, gpu and iqmol
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3
|
647
|
August 28, 2023
|
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TDDFT Optimization
|
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4
|
705
|
August 24, 2023
|
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Parallel Q-Chem Jobs
|
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2
|
728
|
August 23, 2023
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How to save integration grid, weight, and density?
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3
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623
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August 23, 2023
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Electronic coupling - CDFT-CI
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4
|
1032
|
August 17, 2023
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The exact meaning of CHELPG_HEAD
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9
|
571
|
August 16, 2023
|
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VCI Wavefunction Overlaps?
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0
|
419
|
August 16, 2023
|
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Omit energy of external charges from calculation
|
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2
|
559
|
August 10, 2023
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Restraints in optimisation
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6
|
423
|
August 9, 2023
|
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Extra scratch folders for 6.1
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0
|
402
|
August 9, 2023
|
|
Excited state optimization with RPA approximation
|
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1
|
923
|
August 9, 2023
|
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MECP at CCSD/6-31g level between T0/S1 states
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3
|
763
|
August 8, 2023
|
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FNO approximation using single precision
|
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6
|
442
|
August 5, 2023
|
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Stability_analysis
|
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3
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454
|
August 2, 2023
|
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Natural Transition Orbitals - TDDFT
|
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6
|
905
|
July 31, 2023
|
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Error in Q-Chem run part 1
|
|
4
|
720
|
July 31, 2023
|
|
Unit of Electrostatic Potential (ESP) Analysis in IQmol
|
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1
|
656
|
July 31, 2023
|
|
Qchem shell script not generated after installation
|
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7
|
1514
|
July 28, 2023
|
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ADC(2) Optimization?
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3
|
888
|
July 27, 2023
|
|
Webinar 70 by Jonathan Wong: Calculating NMR Shielding with GIAO
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0
|
530
|
July 27, 2023
|
|
SOC calculation in EOM-CCSD
|
|
8
|
1222
|
July 26, 2023
|
|
Hardware for running Q-Chem
|
|
0
|
469
|
July 25, 2023
|
|
The unit of FED analysis
|
|
1
|
427
|
July 24, 2023
|
|
How to do the vibrational emission spectrum ？
|
|
1
|
568
|
July 22, 2023
|
|
EE-MBE and MBCP calculations
|
|
11
|
675
|
July 20, 2023
|
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Optimization is not running
|
|
6
|
511
|
July 19, 2023
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