|
About the Psi4Education category
|
|
1
|
1059
|
July 17, 2015
|
|
Obtain the energy from DFT at arbitrary density matrix
|
|
4
|
42
|
July 28, 2020
|
|
Excited state pes
|
|
7
|
554
|
July 6, 2020
|
|
Accurate PES for H2 Molecule to investigate vibrational states
|
|
2
|
130
|
March 25, 2020
|
|
How to plot wavefunction amplitude?
|
|
12
|
108
|
May 30, 2020
|
|
Multiple calls of psi4.properties at cc level
|
|
3
|
341
|
March 31, 2020
|
|
Odd behaviour in diatomic molecule (Cl2) potential energy plot
|
|
8
|
480
|
July 8, 2019
|
|
How to tansform densities onto grids?
|
|
3
|
293
|
March 8, 2019
|
|
Meaning of E symbol (left superscript) from Psi4 documnetation
|
|
2
|
264
|
February 4, 2019
|
|
MP2FIT auxillary basis set for DFMP2
|
|
6
|
396
|
December 14, 2018
|
|
Gradient() returns none but it should return a matrix object
|
|
5
|
325
|
December 3, 2018
|
|
User time longer than wall time on one core
|
|
3
|
422
|
November 11, 2018
|
|
NBO analysis in PSI4
|
|
3
|
718
|
September 25, 2018
|
|
How to select a functional with SAPT module
|
|
4
|
415
|
August 20, 2018
|
|
Vibrational Spectrum using Polarizable Continuum Model
|
|
4
|
723
|
December 5, 2017
|
|
Learning how computers work
|
|
1
|
743
|
May 31, 2017
|
|
Missing 'Molecular Orbitals' calculation
|
|
2
|
1257
|
September 5, 2016
|
|
Detecting optimization failure
|
|
6
|
1819
|
April 15, 2016
|
|
Q-Chem counterpart to Psi4Education
|
|
2
|
1708
|
July 17, 2015
|
