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. 2022 Jan 14;12(2):243. doi: 10.3390/nano12020243
VQE Variational Quantum Eigensolver
STO-3G Slater-type Orbital basis set with each orbital expanded into 3 Gaussian functions.
6-31G A double-zeta basis set, which uses six primitive Gaussians to describe each core
atomic orbital. Further, each valence orbital is described by two basis functions.
The first one is composed of a linear combination of 3 primitive Gaussian functions
and the other one is composed of a single primitive Gaussian function.
SPSA Simultaneous Perturbation Stochastic Approximation