My new hobby -- ab initio quantum computations. This one shows sodium alginate molecular orbitals.
@academicalnerd What software is this? Molden?
My new hobby -- ab initio quantum computations. This one shows sodium alginate molecular orbitals.
@academicalnerd What software is this? Molden?
@academicalnerd Oh, Vesta right!
Never heard of Psi4, I hope python is just the interface and it's running Fortran.
I did once write a python program to solve Hartree-Fock equations, just to try, it worked but was extremely slow!
In the past I used Gaussian and Crystal, those are really cool as they've got everything!
However you need a license to use them...