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Could Someone Give me Advice on Optimizing Basis Set Selection for Calculating Reaction Energies?
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3
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87
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July 2, 2024
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Segmentation fault error on O2 dimer energy calculation
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10
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94
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June 26, 2024
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Correlation ZPE
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1
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61
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June 26, 2024
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The First Derivative of TDM for the cartersian coordinate
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7
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102
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June 24, 2024
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wB97X-3c energy is inconsistent with those with other methods
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3
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118
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June 23, 2024
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Performance and Integration Scheme of Range-Separated Hybrids
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0
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100
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June 20, 2024
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Energy is Converged, but RMS Convergence Seems 'Stuck'
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16
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404
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June 20, 2024
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Convergence errors during dihedral scan
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5
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97
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June 20, 2024
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CBS optimization didn't converge and we got imaginary frequencies
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6
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135
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June 19, 2024
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QCElemental Molecule Format Error
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2
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96
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June 17, 2024
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FISAPT0 Unable to find a basis set
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6
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158
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June 13, 2024
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How does Psi4 build portable packages?
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2
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68
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June 11, 2024
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Convergence error when using Arkane with Pis4
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4
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99
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June 10, 2024
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Use old Psi4 Version
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2
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99
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June 10, 2024
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Partition electron density and visualize cube file
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0
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83
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June 4, 2024
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When computing potential integrals
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4
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77
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June 4, 2024
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How to make geometry relaxation robuts?
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0
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66
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May 31, 2024
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Process Killed when running calculation on molecule with 148 atoms using wB97M-D3BJ/def2-TZVPPD
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4
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148
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May 31, 2024
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IRC optimization fails with "Math Domain Error"
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1
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114
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May 31, 2024
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Module Not Found Error when Trying to Import psi4_losc
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5
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144
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May 29, 2024
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PWPB95-D3BJ2B - segmentation fault
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0
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115
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May 29, 2024
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Incorrect optimized structures
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5
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122
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May 29, 2024
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Dependency error when installing psi4 in a fresh conda environment
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8
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479
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May 29, 2024
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Which B97 is which?
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2
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250
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May 28, 2024
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Install issues with 1.9.1
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1
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187
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May 16, 2024
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Units for electric field in Psi4
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0
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137
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May 9, 2024
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Failed to build psi4 from source using conda on MacOS silicon
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4
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197
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May 7, 2024
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Continuing after failed geometry optimization
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2
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1169
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May 3, 2024
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Fast computation of electrostatic potential on grid
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6
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1245
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July 1, 2024
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Build failing - "Property 'VENDOR' is not allowed."
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3
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148
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May 1, 2024
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