About the Psi4Education category
|
|
0
|
1298
|
July 17, 2015
|
Tutorials, projects, curated learning
|
|
3
|
152
|
April 20, 2022
|
Wfn file (Bader format)
|
|
1
|
216
|
October 22, 2021
|
Memory taken importing psi4 module (v1.4)
|
|
2
|
305
|
October 12, 2021
|
Memory usage using jupyter (writing cubes)
|
|
5
|
315
|
May 14, 2021
|
Obtain the energy from DFT at arbitrary density matrix
|
|
4
|
573
|
September 26, 2020
|
Excited state pes
|
|
6
|
1409
|
July 6, 2020
|
Accurate PES for H2 Molecule to investigate vibrational states
|
|
1
|
567
|
March 25, 2020
|
How to plot wavefunction amplitude?
|
|
11
|
883
|
May 30, 2020
|
Multiple calls of psi4.properties at cc level
|
|
2
|
726
|
March 31, 2020
|
Odd behaviour in diatomic molecule (Cl2) potential energy plot
|
|
7
|
1174
|
July 8, 2019
|
How to tansform densities onto grids?
|
|
2
|
611
|
March 8, 2019
|
Meaning of E symbol (left superscript) from Psi4 documnetation
|
|
1
|
481
|
February 4, 2019
|
MP2FIT auxillary basis set for DFMP2
|
|
5
|
788
|
December 14, 2018
|
Gradient() returns none but it should return a matrix object
|
|
4
|
599
|
December 3, 2018
|
User time longer than wall time on one core
|
|
2
|
819
|
November 11, 2018
|
NBO analysis in PSI4
|
|
2
|
1219
|
September 25, 2018
|
How to select a functional with SAPT module
|
|
3
|
680
|
August 20, 2018
|
Vibrational Spectrum using Polarizable Continuum Model
|
|
3
|
982
|
December 5, 2017
|
Learning how computers work
|
|
0
|
971
|
May 31, 2017
|
Missing 'Molecular Orbitals' calculation
|
|
1
|
1511
|
September 5, 2016
|
Detecting optimization failure
|
|
5
|
2162
|
April 15, 2016
|
Q-Chem counterpart to Psi4Education
|
|
1
|
2142
|
July 17, 2015
|