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Periodic Calculations in Q-Chem
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1
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542
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September 26, 2022
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Keep symmetry turn on while defining solvent
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3
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468
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September 26, 2022
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Hirshfeld error - end of file
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8
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675
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September 23, 2022
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NTOs from TDDFT
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7
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682
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September 23, 2022
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How to write the input file to calculate the triplet excited energy transfer
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0
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411
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September 21, 2022
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Triplet energy transfer
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2
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987
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September 21, 2022
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Some Questions about Fragment Excitation Difference
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1
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571
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September 21, 2022
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Force_field_params OPLSAA
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6
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461
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September 19, 2022
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Compute overlap between orbitals in TD-DFT
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7
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977
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September 18, 2022
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Q-Chem Webinar 66: Decoding chemical information from vibrational spectroscopy data (Local vibrational mode theory)
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0
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543
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September 15, 2022
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Hessian does not have the desired local structure
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2
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608
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September 14, 2022
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Import Error in transition metal ADC(2) calculation - Help requested
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1
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583
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September 13, 2022
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Warning in CM5/ Hirshfeld population analysis
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1
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544
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September 11, 2022
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64 bit Interface to NBO7
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3
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503
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September 7, 2022
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ROKS Wavefunction Overlap
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2
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579
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September 6, 2022
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Freezing String calculation error
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12
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597
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September 5, 2022
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Highlighting atoms at IQmol
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2
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431
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September 5, 2022
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Diabatization based on bonding topology
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1
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551
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September 5, 2022
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MECP optimization with high spin contamination
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1
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633
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September 3, 2022
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XANES of benzene using ECPs
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4
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662
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September 3, 2022
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Huge interaction energies for -O-M(3) complexes
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11
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491
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September 2, 2022
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The error of s2Ints != 0 in Q-Chem calculation
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8
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770
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September 1, 2022
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CHELPG charges not printed
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7
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653
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September 1, 2022
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Strange NBO failure
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2
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546
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August 29, 2022
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How to solve the crash problem of IRC calculation?
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2
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2087
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August 29, 2022
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Relaxed PES for Excited States
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3
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779
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August 26, 2022
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Geometry Optimization using constrained DFT or CDFT-CI?
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3
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671
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August 26, 2022
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Q-Chem Webinar 65: Non-Hermitian Quantum Chemistry Methods in Q-Chem by Thomas Jagau
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0
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484
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August 25, 2022
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GPU support for solvent models?
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5
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534
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August 23, 2022
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How to find resonance width in an output file?
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2
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501
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August 21, 2022
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