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About the Questions category
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0
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398
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July 1, 2020
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Orbitals are losing symmetry during optimization
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3
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14
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September 25, 2023
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Is there a default setting for the force of an atom?
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1
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7
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September 25, 2023
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Q-Chem fatal error: Illegal NDeriv/LA in MixHASDFC
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1
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25
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September 21, 2023
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Libwa analysis with STATE_ANALYSIS true
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3
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23
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September 21, 2023
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How to compute Two-photon absorption cross-sections with ADC(2)/ADC(3) methods?
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6
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82
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September 21, 2023
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Print oscillator strengths from SA-SF-TDDFT
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3
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43
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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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40
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September 12, 2023
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NMR jobs with triplet ground states
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3
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40
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September 12, 2023
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Bonded ALMO-EDA functionals and references
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3
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48
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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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72
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August 28, 2023
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TDDFT Optimization
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4
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108
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August 24, 2023
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How to save integration grid, weight, and density?
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3
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73
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August 23, 2023
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Electronic coupling - CDFT-CI
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4
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89
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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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90
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August 16, 2023
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VCI Wavefunction Overlaps?
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0
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66
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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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70
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August 10, 2023
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Restraints in optimisation
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6
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81
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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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59
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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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81
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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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198
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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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82
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August 5, 2023
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Stability_analysis
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3
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69
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August 2, 2023
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Natural Transition Orbitals - TDDFT
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6
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137
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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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65
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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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546
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July 28, 2023
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ADC(2) Optimization?
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3
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454
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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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92
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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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137
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July 26, 2023
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The unit of FED analysis
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1
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96
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July 24, 2023
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