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Questions tagged [wavefunctions]

Refers to a mathematical description of a quantum state of a system.

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25 votes
2 answers

How to overcome the exponential wall encountered in full configurational interaction methods?

Similar to how a molecular orbital, also known as a 1-electron wavefunction, can be represented with a linear combination of “basis” functions, e.g., atomic orbitals (LCAO): $$\Phi(\mathbf{r})=\sum_i^...
Cody Aldaz's user avatar
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16 votes
1 answer

Does the Schrödinger equation have unique solutions?

I am learning DFT and the Hohenberg Kohn Theorem of Existence. It says that there is a one-to-one correspondence between the external potential and the density. However the proofs that I have seen ...
GalliumBeryllium's user avatar
11 votes
1 answer

How to use wavefunctions/density to determine which orbitals lead to edge states?

I have a large matrix for a 1D zigzag edge model of an otherwise $3\times 3$ tight-binding Hamiltonian (3 basis functions, each corresponding to an atomic orbital), involving the variable $k_x$. The ...
TribalChief's user avatar
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8 votes
2 answers

How do I interpret the Gaussian16 wavefunction file?

I'm new to gaussian16. The wave function file that I obtain as a result of the "Energy" calculation. It consists of five distinct parts : PART 1 : ...
Atom's user avatar
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5 votes
0 answers

How can I calculate and plot the molecular orbitals (MO's) from the Gaussian wavefunction file? [closed]

This a follow-up question to my previous question. And as per the answer one could create M.O orbitals from the primitives. As a new user of Gaussian, is there any method (or algorithm) to followed so ...
Atom's user avatar
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3 votes
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Understanding derivation of geminal based methods [closed]

Cross-posted on Reddit. I have been reading through [1] to get a better understanding of geminal based methods. This is one of two questions that I'm asking about that paper on this site, the other ...
kevin's user avatar
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3 votes
1 answer

Does the accuracy of RI-MP2 follow the higher number of zetas of the main and fitting bases?

It has been answered to my previous question that RI-MP2/cc-pVTZ/cc-pVTZ gives results of the same quality as MP2/cc-pVTZ. I then started to think about RI-MP2/cc-pVTZ/cc-pVQZ. The term "basis ...
Kanghun Kim's user avatar
2 votes
1 answer

Understanding the complexity of geminal-based wavefunctions

Cross-posted on Reddit. I have been reading through [1] to get a better understanding of geminal-based methods. Some short passages are included below: The occupation of each orbital in the expansion ...
kevin's user avatar
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