|
About the Psi4Education category
|
|
1
|
1627
|
December 1, 2023
|
|
NBO analysis in PSI4
|
|
3
|
1970
|
April 23, 2025
|
|
Dipole moment finite-field computation
|
|
2
|
93
|
November 15, 2024
|
|
Generate and animate vibrations using Psi4 and Blender
|
|
3
|
546
|
December 22, 2023
|
|
Obtain Total Energy - Distance Curves for different orbitals in Hydrogen H2 for use in General Chemistry Teaching
|
|
1
|
392
|
January 4, 2023
|
|
Running Psi4 as executable vs python module?
|
|
2
|
450
|
December 11, 2022
|
|
Tutorials, projects, curated learning
|
|
3
|
506
|
April 20, 2022
|
|
Wfn file (Bader format)
|
|
1
|
598
|
October 22, 2021
|
|
Memory taken importing psi4 module (v1.4)
|
|
2
|
615
|
October 12, 2021
|
|
Memory usage using jupyter (writing cubes)
|
|
5
|
856
|
May 14, 2021
|
|
Obtain the energy from DFT at arbitrary density matrix
|
|
4
|
1407
|
September 26, 2020
|
|
Excited state pes
|
|
6
|
2283
|
July 6, 2020
|
|
Accurate PES for H2 Molecule to investigate vibrational states
|
|
1
|
1120
|
March 25, 2020
|
|
How to plot wavefunction amplitude?
|
|
11
|
1959
|
May 30, 2020
|
|
Multiple calls of psi4.properties at cc level
|
|
2
|
1186
|
March 31, 2020
|
|
Odd behaviour in diatomic molecule (Cl2) potential energy plot
|
|
7
|
2605
|
July 8, 2019
|
|
How to tansform densities onto grids?
|
|
2
|
947
|
March 8, 2019
|
|
Meaning of E symbol (left superscript) from Psi4 documnetation
|
|
1
|
783
|
February 4, 2019
|
|
MP2FIT auxillary basis set for DFMP2
|
|
5
|
1198
|
December 14, 2018
|
|
Gradient() returns none but it should return a matrix object
|
|
4
|
986
|
December 3, 2018
|
|
User time longer than wall time on one core
|
|
2
|
1274
|
November 11, 2018
|
|
How to select a functional with SAPT module
|
|
3
|
1074
|
August 20, 2018
|
|
Vibrational Spectrum using Polarizable Continuum Model
|
|
3
|
1296
|
December 5, 2017
|
|
Learning how computers work
|
|
0
|
1286
|
May 31, 2017
|
|
Missing 'Molecular Orbitals' calculation
|
|
1
|
1819
|
September 5, 2016
|
|
Detecting optimization failure
|
|
5
|
2728
|
April 15, 2016
|
|
Q-Chem counterpart to Psi4Education
|
|
1
|
2489
|
July 17, 2015
|