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Print oscillator strengths from SA-SF-TDDFT
|
|
3
|
603
|
September 16, 2023
|
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Q-Chem fatal error occurred in module libmdc/newfileman.C
|
|
3
|
599
|
September 12, 2023
|
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Bonded ALMO-EDA functionals and references
|
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3
|
452
|
September 8, 2023
|
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Webinar 71 by Mathew Chow: Developing NEO Methods in Q-Chem 6
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0
|
497
|
August 28, 2023
|
|
Multiprocessor, gpu and iqmol
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3
|
647
|
August 28, 2023
|
|
TDDFT Optimization
|
|
4
|
706
|
August 24, 2023
|
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Parallel Q-Chem Jobs
|
|
2
|
728
|
August 23, 2023
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How to save integration grid, weight, and density?
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3
|
625
|
August 23, 2023
|
|
Electronic coupling - CDFT-CI
|
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4
|
1033
|
August 17, 2023
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The exact meaning of CHELPG_HEAD
|
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9
|
573
|
August 16, 2023
|
|
VCI Wavefunction Overlaps?
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0
|
420
|
August 16, 2023
|
|
Omit energy of external charges from calculation
|
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2
|
560
|
August 10, 2023
|
|
Restraints in optimisation
|
|
6
|
424
|
August 9, 2023
|
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Extra scratch folders for 6.1
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|
0
|
403
|
August 9, 2023
|
|
Excited state optimization with RPA approximation
|
|
1
|
926
|
August 9, 2023
|
|
MECP at CCSD/6-31g level between T0/S1 states
|
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3
|
764
|
August 8, 2023
|
|
FNO approximation using single precision
|
|
6
|
444
|
August 5, 2023
|
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Stability_analysis
|
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3
|
455
|
August 2, 2023
|
|
Natural Transition Orbitals - TDDFT
|
|
6
|
907
|
July 31, 2023
|
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Error in Q-Chem run part 1
|
|
4
|
721
|
July 31, 2023
|
|
Unit of Electrostatic Potential (ESP) Analysis in IQmol
|
|
1
|
657
|
July 31, 2023
|
|
Qchem shell script not generated after installation
|
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7
|
1515
|
July 28, 2023
|
|
ADC(2) Optimization?
|
|
3
|
890
|
July 27, 2023
|
|
Webinar 70 by Jonathan Wong: Calculating NMR Shielding with GIAO
|
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0
|
531
|
July 27, 2023
|
|
SOC calculation in EOM-CCSD
|
|
8
|
1226
|
July 26, 2023
|
|
Hardware for running Q-Chem
|
|
0
|
469
|
July 25, 2023
|
|
The unit of FED analysis
|
|
1
|
429
|
July 24, 2023
|
|
How to do the vibrational emission spectrum ？
|
|
1
|
568
|
July 22, 2023
|
|
EE-MBE and MBCP calculations
|
|
11
|
677
|
July 20, 2023
|
|
Optimization is not running
|
|
6
|
512
|
July 19, 2023
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