Questions tagged [hartree-fock]

For any questions about (or related to) the Hartree-Fock method.

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Is the formula of a Dyson orbital independent of whether there is degeneracy or not in the HOMO of the neutral?

A Dyson orbital is defined as: $$ \textrm{Dy}(x) = \int dx_1 \ldots dx_{N-1} \, (\Psi^+(x_1,\ldots,x_{N-1}))^* \, \Psi^0(x_1,\ldots,x_{N-1}, x),\tag{1} $$ where $\Psi^0$ and $\Psi^+$ are the total ...
nougako's user avatar
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Locating Symmetry Equivalent Atoms from Distance Matrix?

As a follow up to my previous question here, I am now trying to implement symmetry detection in my code. I am following the paper by Beruski et. al to understand the background required. I am able to ...
Hemanth Haridas's user avatar
4 votes
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CCSD calculation between two orbitals

I am trying to calculate the CCSD energies between two orbitals. Suppose I have a system, ...
Pro's user avatar
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3 votes
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How to choose the orientation of basis functions in a Gaussian calculation?

I am trying to run a g09 calculation for a D5h symmetric molecule using the HF/LANL2DZ level of theory. The molecule is pentagonal planar in geometry, and I would like to visualize the canonical ...
Kevin Freddo's user avatar
3 votes
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Electronic Structure Calculation with External Field

There are various programs for calculating energy states for molecules (ORCA, Gaussian, ...). Is there also software that allows the same simulations with an additional external potential (e.g. ...
Johny Dow's user avatar
1 vote
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Factorization of a closed shell Slater determinant into spatial and spin part

I'm studying the HF method, so I have a non-relativistic time-independent Hamiltonian. Since in the Hamiltonian, there is no spin, we have: $$ \left[\hat{H}, \hat{S}_z \right] = 0 \quad \text{and} \...
Al1010's user avatar
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1 vote
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Hartree Fock method

Currently, I'm studying (again from zero and more in detail) Hartree Fock (HF) method, specifically the Restricted Hartree Fock (RHF). I'm following two books: "Introduction to Computational ...
Al1010's user avatar
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