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Standard method like Gauss elimination can be used to solve the matrix equation for .A more numerically stable method is provided by QR decomposition method. Since the matrix is a symmetric positive definite matrix, can be solved twice as fast with the Cholesky decomposition, while for large sparse systems conjugate gradient method is more effective.
The GAMESS (US) software also provides a comprehensive bonding analysis technique based on the Quasi-Atomic Orbital (QUAO) analysis proposed by professor Klaus Ruedenberg. The QUAO analysis provides a quasi-atomical perspective of bonding molecular orbitals in molecules.
The MSE either assesses the quality of a predictor (i.e., a function mapping arbitrary inputs to a sample of values of some random variable), or of an estimator (i.e., a mathematical function mapping a sample of data to an estimate of a parameter of the population from which the data is sampled).
GAMESS is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System.The original Quantum Chemistry Program Exchange (QCPE) code of GAMESS split in 1981 and now the three version differ considerably:
MMSE can refer to: Mini–mental state examination, a questionnaire to measure cognitive impairment; Minimum mean square error, an estimation method that minimizes the mean square error; Multimedia Messaging Service Environment, the servers in a mobile telephony network required for Multimedia Messaging Service messaging.
The invariance properties of molecular descriptors can be defined as the ability of the algorithm for their calculation to give a descriptor value that is independent of the particular characteristics of the molecular representation, such as atom numbering or labeling, spatial reference frame, molecular conformations, etc. Invariance to molecular numbering or labeling is assumed as a minimal ...
TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry methods. It was initially developed by the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe. In 2007, TURBOMOLE GmbH, founded by R. Ahlrichs, F. Furche, C. Hättig, W. Klopper, M. Sierka, and F. Weigend, took over the ...
MOLPRO is a software package used for accurate ab initio quantum chemistry calculations. [1] It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors.