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Strange MP2 and CCSD forces when point charges included
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1
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33
|
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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17
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July 11, 2024
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NMR calculation in psi4
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4
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71
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July 11, 2024
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Energy calculation error
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10
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110
|
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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91
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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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99
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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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112
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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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123
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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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406
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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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101
|
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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140
|
June 19, 2024
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QCElemental Molecule Format Error
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2
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100
|
June 17, 2024
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FISAPT0 Unable to find a basis set
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6
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159
|
June 13, 2024
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How does Psi4 build portable packages?
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2
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69
|
June 11, 2024
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Convergence error when using Arkane with Pis4
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4
|
100
|
June 10, 2024
|
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Use old Psi4 Version
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2
|
103
|
June 10, 2024
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Partition electron density and visualize cube file
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0
|
83
|
June 4, 2024
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When computing potential integrals
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4
|
78
|
June 4, 2024
|
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How to make geometry relaxation robuts?
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0
|
66
|
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
|
151
|
May 31, 2024
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IRC optimization fails with "Math Domain Error"
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1
|
115
|
May 31, 2024
|
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Module Not Found Error when Trying to Import psi4_losc
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5
|
146
|
May 29, 2024
|
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PWPB95-D3BJ2B - segmentation fault
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0
|
118
|
May 29, 2024
|
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Incorrect optimized structures
|
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5
|
124
|
May 29, 2024
|
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Dependency error when installing psi4 in a fresh conda environment
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|
8
|
490
|
May 29, 2024
|
|
Which B97 is which?
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|
2
|
259
|
May 28, 2024
|
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Install issues with 1.9.1
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|
1
|
190
|
May 16, 2024
|
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Units for electric field in Psi4
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0
|
138
|
May 9, 2024
|