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Welcome to Q-Chem Talk
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1
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1608
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July 1, 2020
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How to set up frequency calculation with harmonic constrained potential
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1
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19
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October 29, 2024
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STATE_ANALYSIS in AIMD jobs
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2
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16
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October 29, 2024
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TS search without exact hessian
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5
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19
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October 29, 2024
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Failed to evaluate Schwarz integrals
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6
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46
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October 28, 2024
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CHELPG charges for excited EOM-EE-CCSD states
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8
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37
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October 28, 2024
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PCM and Detachment/attachment density
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5
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31
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October 25, 2024
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Print wavefunction of EOM-CC calculation of excited states
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0
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26
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October 25, 2024
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Webinar 77: A New Parameterization of the DFT/CIS Method with Applications to X-ray Spectroscopy
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0
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33
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October 24, 2024
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Regarding Convergence in CDFT-CI
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1
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21
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October 23, 2024
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Questions about geometry optimization and frequency calculations with fixed atoms
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4
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47
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October 21, 2024
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Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
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2
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140
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October 18, 2024
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Nonadibatic caluclations failure with SMD solvent model
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1
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64
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October 16, 2024
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Q chem software
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3
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88
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October 10, 2024
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SCF convergence issue in NEO calculations
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3
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69
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October 7, 2024
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CDFT-CI with background charges
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1
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63
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October 7, 2024
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Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
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5
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84
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October 7, 2024
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CCSD Optimization memory issue
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1
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54
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October 6, 2024
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NBO Error for a large system
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5
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84
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October 2, 2024
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QM/MM calculations
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7
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91
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October 1, 2024
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Q-Chem fatal error occurred in module setman/rpa_dia.C, line 59: Unable to diagonalize A-B
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8
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121
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September 28, 2024
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Spin Constraint in CDFT
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3
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108
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September 24, 2024
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Running Calculations on EDA Intermediate States
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1
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79
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September 24, 2024
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Challenges in Hyperfine Coupling Calculations
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1
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69
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September 24, 2024
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Failed transition state calculation
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4
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96
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September 19, 2024
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Spin-contamination
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4
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118
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September 18, 2024
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Q-Chem fatal error: Unable to diagonalize A-B
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6
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114
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September 17, 2024
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Error: Could not open driver file in ReadDriverFromDisk
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2
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102
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September 14, 2024
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Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
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14
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233
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September 13, 2024
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Webinar 76: Q-Cloud
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0
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99
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September 12, 2024
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