TDDFT Optimization
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4
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589
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August 24, 2023
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Parallel Q-Chem Jobs
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2
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580
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August 23, 2023
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How to save integration grid, weight, and density?
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3
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491
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August 23, 2023
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Electronic coupling - CDFT-CI
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4
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838
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August 17, 2023
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The exact meaning of CHELPG_HEAD
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9
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487
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August 16, 2023
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VCI Wavefunction Overlaps?
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0
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360
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August 16, 2023
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Omit energy of external charges from calculation
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2
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466
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August 10, 2023
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Restraints in optimisation
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6
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360
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August 9, 2023
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Extra scratch folders for 6.1
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0
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341
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August 9, 2023
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Excited state optimization with RPA approximation
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1
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758
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August 9, 2023
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MECP at CCSD/6-31g level between T0/S1 states
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3
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656
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August 8, 2023
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FNO approximation using single precision
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6
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366
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August 5, 2023
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Stability_analysis
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3
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377
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August 2, 2023
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Natural Transition Orbitals - TDDFT
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6
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707
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July 31, 2023
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Error in Q-Chem run part 1
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4
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574
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July 31, 2023
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Unit of Electrostatic Potential (ESP) Analysis in IQmol
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1
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510
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July 31, 2023
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Qchem shell script not generated after installation
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7
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1333
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July 28, 2023
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ADC(2) Optimization?
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3
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794
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July 27, 2023
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Webinar 70 by Jonathan Wong: Calculating NMR Shielding with GIAO
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0
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440
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July 27, 2023
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SOC calculation in EOM-CCSD
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8
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998
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July 26, 2023
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Hardware for running Q-Chem
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0
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369
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July 25, 2023
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The unit of FED analysis
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1
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361
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July 24, 2023
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How to do the vibrational emission spectrum ?
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1
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478
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July 22, 2023
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EE-MBE and MBCP calculations
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11
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560
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July 20, 2023
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Optimization is not running
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6
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422
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July 19, 2023
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SF_STATES inconsistent
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2
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406
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July 17, 2023
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Error in EOM-EE-CCSD and EOM-EE-CC(2,3) calculation
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8
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625
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July 17, 2023
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Showing same state twice in ADC(2) calculation
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0
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399
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July 14, 2023
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Problems with vibrational frequency calculation
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4
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370
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July 14, 2023
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Can Q-chem calculate vibrational circular dichroism?
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3
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341
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July 13, 2023
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