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Which libint version is being used?
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15
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198
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July 19, 2024
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How do you troubleshoot "inconsistent or unspecified charge/multiplicity"?
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3
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204
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July 18, 2024
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EA-EOM and IP-EOM CCSD by CONTINUUM orbital trick
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0
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85
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July 17, 2024
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Units for Nx3 grid in ESP calculation
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3
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44
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July 15, 2024
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IR intensities in HF
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2
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95
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July 15, 2024
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Atoms are too close after installation
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3
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235
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September 10, 2024
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Strange MP2 and CCSD forces when point charges included
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1
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69
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July 12, 2024
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Validation error - probably due to symmetry misproperly labeled to molecule
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3
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38
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July 11, 2024
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NMR calculation in psi4
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4
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193
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July 11, 2024
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Energy calculation error
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10
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155
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July 8, 2024
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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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249
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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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136
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June 26, 2024
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Correlation ZPE
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1
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76
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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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186
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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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197
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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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114
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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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505
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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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165
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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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193
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June 19, 2024
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QCElemental Molecule Format Error
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2
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189
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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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207
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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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76
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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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103
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June 10, 2024
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Use old Psi4 Version
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2
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231
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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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102
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June 4, 2024
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When computing potential integrals
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4
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85
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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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84
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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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206
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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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226
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May 29, 2024
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PWPB95-D3BJ2B - segmentation fault
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0
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142
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May 29, 2024
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