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2 votes

How to use the CI method to compute the order of the molecular orbitals of the nitrogen molecule

The incorrect ordering of molecular orbitals given by Hartree-Fock (Koopmans' defect) can be resolved with methods based on electron propagator/one-electron Green's function theories. Such methods ...
quantumcat's user avatar
3 votes

How do I get the energy, if I have the wavefunction?

UPDATE: I didnt read your post carefully enough. My answer is irrelevant. In your comment above you said I guess what i meant was that if I have an arbitrary state eigenfunction (approximated as the ...
Ty Sterling's user avatar
5 votes
Accepted

How do I get the energy, if I have the wavefunction?

"For a known wave function, should I not be able to determine the energy?" The wavefuncton is an eigenfunction of the Hamiltonian, and the energy is a corresponding eigenvalue of the same ...
Nike Dattani's user avatar
  • 34.6k
8 votes
Accepted

How may I solve the radial Schrödinger equation?

You have not specified sufficiently precisely what is the problem you want to solve. It sounds like you want to solve the radial density functional equations; however, there is still a world of ...
Susi Lehtola's user avatar
  • 18.4k
8 votes

How may I solve the radial Schrödinger equation?

Solving the radial Schroedinger equation (your Eq. 1) is done with $V(r)$ pre-determined (either it is an analytic expression of a model, such as the Morse/long-range model, or it is known in some ...
Nike Dattani's user avatar
  • 34.6k
3 votes

Why is electron correlation called the "chemical glue"?

Normally the correlation energy is defined to be: $E_{corr}^{basis} = E_{FCI}^{basis} - E_{HF}^{basis}$ where the superscript basis denotes each calculated in a fixed basis set. The correlation energy ...
lex2763's user avatar
  • 391

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