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Making Topics that Get Answered
Most questions that are answered on the Psi4 Forums are answered by a small group of developers and powerusers. Their time and energy is divided between their own research, further Psi development, and helping users. Acc…
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3
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646
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August 12, 2025
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Welcome to the PSI4 Forum!
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2
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9979
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July 16, 2015
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Help on SCF convergence for a transition metal complex
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12
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59
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August 3, 2025
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Non-Covalent Bond Energy In Solution + Potential PCMSolver Bug
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1
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9
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August 3, 2025
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Library issues through Mac-Anaconda
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3
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17
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July 29, 2025
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Inconsistency with main Anaconda package
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3
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20
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July 29, 2025
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Obtain the energy from DFT at arbitrary density matrix
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4
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36
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July 28, 2025
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Strange SCF convergence with basis set projection with ECP
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7
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57
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July 27, 2025
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Running HF with anisotropic contracted basis set
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2
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22
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July 26, 2025
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Why do the CC and SCF density appear the same?
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11
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115
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July 24, 2025
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Restrained-Electrostatic-Potential of excited state
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8
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61
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July 22, 2025
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Comparison of charge transfer energy according to SAPT0 with NBO
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3
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33
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July 22, 2025
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Straight segmentation fault when using psi4 (even just psi4 --version)
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4
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37
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July 20, 2025
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Using Psi4 as an external optimizer
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14
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100
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July 19, 2025
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Saving OEPROP values to list or numpy array
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2
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27
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July 18, 2025
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Opimization fails with traceback error using B97M-V functioanl
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4
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32
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July 16, 2025
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Availiabiliity of TPSSloc, modTPSS, regTPSS dft functionals in PSI4
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3
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33
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July 16, 2025
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Adding a new basis set
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2
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44
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July 15, 2025
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Single-point energy calculation (vs. Gaussian)
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6
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86
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July 14, 2025
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Clarifying energy output using bsse type = cp
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1
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37
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July 14, 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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61
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July 14, 2025
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Understanding MP2/CCSD amplitudes for H4
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3
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83
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July 14, 2025
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Is there any wrong with the calculation about SAPT?Thank you for your help!
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3
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63
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July 11, 2025
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Optimization of methnae
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9
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105
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July 6, 2025
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Excited state pes
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7
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553
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July 6, 2025
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Estimation of XPS core level electron binding energies
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13
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481
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July 5, 2025
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Accurate PES for H2 Molecule to investigate vibrational states
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2
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127
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March 25, 2025
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MO basis - dipole moments and amplitudes at positions
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6
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56
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July 2, 2025
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Question about SAPT's energy contributions
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4
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82
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July 1, 2025
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Execute psi4 from C++ program
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3
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43
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June 30, 2025
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