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Welcome to Q-Chem Talk
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1
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1657
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July 1, 2020
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Regarding Convergence in CDFT-CI
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3
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66
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November 21, 2024
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NACs for highly excited states with EOM-CCSD
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1
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26
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November 18, 2024
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CASSCF Optimization?
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3
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68
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November 15, 2024
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Qcprog.exe not found
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3
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55
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November 12, 2024
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Printing hessian and delocalized internal coordinates
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5
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64
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November 11, 2024
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TPDM is not correctly computed error
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4
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61
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November 8, 2024
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LOWDIN_POPULATION and HF
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6
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69
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November 7, 2024
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Calculating electrostatic potential using "ESPGrid" file
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3
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71
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November 6, 2024
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Temperature effect
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1
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56
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November 5, 2024
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CDFT: Spin Constraints
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3
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71
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November 4, 2024
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FileMan error: Error reading bytes in file FILE_SET_TMP_SS
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4
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79
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November 4, 2024
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Molecular Orbitals
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2
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59
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November 1, 2024
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CHELPG charges for excited EOM-EE-CCSD states
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12
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132
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November 3, 2024
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Explicit Solvation Models in Q-Chem
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2
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79
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November 1, 2024
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How to specify multiplicity in input file?
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1
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59
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October 31, 2024
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How to set up frequency calculation with harmonic constrained potential
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2
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78
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October 29, 2024
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STATE_ANALYSIS in AIMD jobs
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1
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74
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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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63
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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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97
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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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71
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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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61
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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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54
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October 24, 2024
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Questions about geometry optimization and frequency calculations with fixed atoms
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4
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106
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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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167
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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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103
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October 16, 2024
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Q chem software
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3
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121
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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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109
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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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97
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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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114
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October 7, 2024
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