Questions tagged [wavefunctions]
Refers to a mathematical description of a quantum state of a system.
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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^...
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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 ...
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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 ...
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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 :
...
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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 ...
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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 ...
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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 ...
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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 ...
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