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About the Psi4Education category
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0
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1400
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July 17, 2015
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Obtain Total Energy - Distance Curves for different orbitals in Hydrogen H2 for use in General Chemistry Teaching
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1
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94
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January 4, 2023
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Running Psi4 as executable vs python module?
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2
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122
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December 11, 2022
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Tutorials, projects, curated learning
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3
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299
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April 20, 2022
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Wfn file (Bader format)
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1
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325
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October 22, 2021
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Memory taken importing psi4 module (v1.4)
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2
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393
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October 12, 2021
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Memory usage using jupyter (writing cubes)
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5
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470
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May 14, 2021
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Obtain the energy from DFT at arbitrary density matrix
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4
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890
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September 26, 2020
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Excited state pes
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6
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1728
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July 6, 2020
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Accurate PES for H2 Molecule to investigate vibrational states
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1
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746
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March 25, 2020
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How to plot wavefunction amplitude?
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11
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1142
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May 30, 2020
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Multiple calls of psi4.properties at cc level
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2
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857
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March 31, 2020
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Odd behaviour in diatomic molecule (Cl2) potential energy plot
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7
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1515
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July 8, 2019
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How to tansform densities onto grids?
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2
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713
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March 8, 2019
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Meaning of E symbol (left superscript) from Psi4 documnetation
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1
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577
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February 4, 2019
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MP2FIT auxillary basis set for DFMP2
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5
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926
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December 14, 2018
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Gradient() returns none but it should return a matrix object
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4
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717
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December 3, 2018
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User time longer than wall time on one core
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2
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948
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November 11, 2018
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NBO analysis in PSI4
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2
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1447
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September 25, 2018
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How to select a functional with SAPT module
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3
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798
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August 20, 2018
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Vibrational Spectrum using Polarizable Continuum Model
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3
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1083
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December 5, 2017
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Learning how computers work
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0
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1098
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May 31, 2017
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Missing 'Molecular Orbitals' calculation
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1
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1612
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September 5, 2016
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Detecting optimization failure
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5
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2312
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April 15, 2016
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Q-Chem counterpart to Psi4Education
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1
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2284
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July 17, 2015
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