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MOPAC is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry. [1]
Jaguar is a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases. [1] It is commercial software marketed by the company Schrödinger . The program was originated in research groups of Richard Friesner and William Goddard and was initially called PS-GVB (referring to the so-called ...
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.
A quantum number beginning in n = 3,ℓ = 0, describes an electron in the s orbital of the third electron shell of an atom. In chemistry, this quantum number is very important, since it specifies the shape of an atomic orbital and strongly influences chemical bonds and bond angles. The azimuthal quantum number can also denote the number of ...
Quantum counting algorithm is a quantum algorithm for efficiently counting the number of solutions for a given search problem. The algorithm is based on the quantum phase estimation algorithm and on Grover's search algorithm. Counting problems are common in diverse fields such as statistical estimation, statistical physics, networking, etc.
If the group is of the [d] or [f], type, an amount of 1.00 for each electron "closer" to the nucleus than the group. This includes both i) electrons with a smaller principal quantum number than n and ii) electrons with principal quantum number n and a smaller azimuthal quantum number l. In tabular form, the rules are summarized as:
Quantum state tomography is a process by which, given a set of data representing the results of quantum measurements, a quantum state consistent with those measurement results is computed. [50] It is named by analogy with tomography , the reconstruction of three-dimensional images from slices taken through them, as in a CT scan .
The four quantum numbers n, ℓ, m, and s specify the complete and unique quantum state of a single electron in an atom, called its wave function or orbital. Two electrons belonging to the same atom cannot have the same values for all four quantum numbers, due to the Pauli exclusion principle .