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Calculating properties from ESP on an isocontour of electronic density
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0
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17
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April 14, 2025
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CPHF MO gradients from scfgrad/response.cc do not match finite difference values
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3
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33
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April 10, 2025
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C_right_ and C_left_ at jk calculation
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4
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35
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June 3, 2025
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FSAPT requires a lot more memory than estimate
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0
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42
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April 2, 2025
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Can a CC Computation Be Restarted?
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3
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54
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March 31, 2025
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TDDFT Calculation Crashes
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4
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57
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March 27, 2025
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Bug report psio
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2
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28
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March 26, 2025
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How Does Psi4 Handle Basis Set Cartesian vs. Spherical GTOs in Quantum Chemistry Calculations
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5
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72
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March 25, 2025
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Spin-orbital correction
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5
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64
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March 22, 2025
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CCSD calculation with energy('ccsd')
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6
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57
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March 20, 2025
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Segmentation fault in fisapt when using DFDirJ+CosX
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0
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20
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March 19, 2025
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Single point job stops over 65 atoms; no error message
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1
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41
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March 13, 2025
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DLPNO-CCSD(T) method
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3
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159
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March 4, 2025
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Out of memory using PCM model: Geom. optimization of lithiated ethylene carbonate
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3
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459
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March 1, 2025
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Def2-universal-jkfit and def2-tzvpp-ri bases?
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0
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46
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March 1, 2025
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Statically-linking Psi4
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3
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58
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February 18, 2025
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Investigating a chalcogen interaction with i-sapt
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0
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41
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February 15, 2025
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Challenges in Locating the Transition State for Meisenheimer Complex Formation in the SNAr Reaction of 4-Chloropyridine with Azide Anion
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0
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23
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February 14, 2025
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Error when using psi4/resp: Fatal Error: RHF: RHF reference is only for singlets
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1
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54
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February 13, 2025
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Colab GPU Accelerator Config
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0
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49
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February 9, 2025
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UnboundLocalError for geometry optimization of Li4 with python module psi4
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2
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36
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February 3, 2025
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Fractional occupation with PsiAPI
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1
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28
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February 3, 2025
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IOH augmented base
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2
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26
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January 27, 2025
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One electron Density Matrix diagonals don't sum to 1
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9
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142
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January 22, 2025
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Excited states dipole moment
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2
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38
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January 21, 2025
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Gorling-Levy perturbation theory
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0
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20
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January 18, 2025
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Lmax exceed, cc-pv8z
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3
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65
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January 13, 2025
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DFT with a custom starting `Da` & `Db`
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1
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42
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January 9, 2025
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Calculating the first order electrostatic energy in the monomer basis using Psi4Numpy
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5
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862
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December 28, 2024
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Could Someone Give me Advice on Developing a New PsiCode Plugin?
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0
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31
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December 26, 2024
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