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CCSD calculation with energy('ccsd')
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6
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125
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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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49
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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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88
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March 13, 2025
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DLPNO-CCSD(T) method
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3
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444
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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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528
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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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102
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March 1, 2025
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Statically-linking Psi4
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3
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112
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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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84
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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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61
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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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155
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February 13, 2025
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Colab GPU Accelerator Config
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0
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111
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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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79
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February 3, 2025
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Fractional occupation with PsiAPI
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1
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68
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February 3, 2025
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IOH augmented base
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2
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71
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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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357
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January 22, 2025
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Excited states dipole moment
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2
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95
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January 21, 2025
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Gorling-Levy perturbation theory
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0
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49
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January 18, 2025
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Lmax exceed, cc-pv8z
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3
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112
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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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80
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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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914
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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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55
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December 26, 2024
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Unable to download installer for Psi4conda: Permission?
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3
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178
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December 24, 2024
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Using Field Programmable Gate Array Acceleration?
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2
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110
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December 16, 2024
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Simple CCSD calculation fails for a large molecule
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3
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148
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December 15, 2024
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Optimizing a P4 molecule causes error "local variable 'errors'..."
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1
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98
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December 12, 2024
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Temperature options
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3
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119
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February 7, 2025
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Unrecognized point group bits with a custom functional (CASE21)
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0
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60
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December 7, 2024
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Confusion about PsiAPI and polarizability calculations
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0
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122
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December 5, 2024
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Number of Basis Functions is Mismatched/Inconsistent!
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3
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98
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November 19, 2024
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Why does nuclear_repulsion_energy depend on the external electric field?
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2
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84
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November 19, 2024
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