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What meanings do the value "Total E, Thermal(internal) energy at 298.15 [K]" have?
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3
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54
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December 5, 2024
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Normalization of density in Cubeprop
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4
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96
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October 4, 2024
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Error in dihedral scan
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0
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36
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September 24, 2024
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Charge and multiplicity for non neutral fragments
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1
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58
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September 24, 2024
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Need Help Running Psi4 on Multiple Nodes with SLURM and OpenMPI
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2
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149
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September 19, 2024
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CP-corrected DBOC using Psi4/CFour
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0
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86
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September 8, 2024
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Print two electron integrals
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5
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2302
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September 5, 2024
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How force PSI4 to automatically print out E_BSSE?
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2
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69
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August 23, 2024
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Some questions about PSi4 1.9
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0
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84
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August 18, 2024
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Electron Density Surfaces - Localized Orbitals
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0
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53
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August 9, 2024
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Cannot calculate eri of (obs,cabs|cabs,cabs) using mints.ao_eri() in f12
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2
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47
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August 5, 2024
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Download issues July 30-31 2024
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1
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48
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August 1, 2024
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How to obtain State averaged CASSCF?
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0
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42
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July 31, 2024
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Increasing precision of normal modes reported in log file
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3
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43
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July 28, 2024
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Repeat energy() with changed core integrals
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6
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432
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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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186
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July 18, 2024
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Units for Nx3 grid in ESP calculation
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3
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42
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July 15, 2024
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IR intensities in HF
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2
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92
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July 15, 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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36
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July 11, 2024
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NMR calculation in psi4
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4
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180
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July 11, 2024
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Energy calculation error
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10
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149
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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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222
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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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135
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June 26, 2024
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Correlation ZPE
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1
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70
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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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177
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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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191
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June 23, 2024
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QCElemental Molecule Format Error
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2
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178
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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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191
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June 13, 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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