Determination algorithm

A spin-free approach for valence bond (VB) theory, based on symmetric group techniques, is introduced in this chapter. Bonded tableaux (BT) are adopted to represent VB structures, and a paired-permanent-determinant algorithm is developed to solve the so-called IV problem in the nonorthogonal VB method, followed by the introduction of our ab initio VB program, Xiamen-99. Furthermore, applications of ab initio VB method to the resonance effect, chemical reactions, and excited states are carried out by the Xiamen package. 

PAIRED-PERMANENT-DETERMINANT ALGORITHM FOR NONORTHOGONAL VALENCE BOND METHOD... 

The preceeding discussion has briefly described the potential functions and geometry determination algorithms employed in CAMSEQ and particularly in CAMSEQ/M. The "batch" version of CAMSEQ currently in use is totally compatible with CAMSEQ/M. CAMSEQ/M can be interfaced (via a communications link) to a host computer for more lengthy calculations where speed is a requirement (rather than economy). 

A fundamental problem for the structure determination algorithms has been an insufficient conformational sampling that causes the initial structure... 

The location of variants and frequencies are also represented in tables that can be downloaded in Microsoft Excel and tab-delimited formats for use in further statistical analyses. Each variant is linked to detailed methods describing the genotyping assay performed. The frequencies of each variant can be displayed according to race or ethnicity, the user can then drill down further to obtain the list of individual subjects who were genotyped at this locus, their characteristics and genotypes at other loci. This information can also be downloaded as an Excel or tab-delimited spreadsheet or exported to run the Phase haplotype determination algorithm (15). 

The computer model is based on the following determinant algorithms ... 

The classic work on pitch detection is that of Hess [202] who gives a thorough overview of all the PDA techniques just mentioned. With PDAs, the basic techniques only go so far and an important component of the algorithm is the use of many heuristic or empirically determined factors. Bagshaw [28] conducted an objective test on 6 popular techniques and claims that the time domain super resolution pitch determination algorithm [309] is the best. Other well known pitch-... 

DAA [Kowalski84] is a rule-based expert system approach to synthesis. The choice of functional units, however, is determined algorithmically by BUD [McFarland86a], which estimates area and performance for several design options, and chooses the best. The DAA program chooses registers and an appropriate interconnection scheme for the design. 

Above equation is an over-determined system of linear equations if Mreference forces can be taken from ab-inito calculations such as Car-Parrinello molecular dynamics (CP-MD) or any other quantum chemical or classical MD simulations. L is the number of conformations, by sampling more a large number of L of atomic configurations can be obtained and therefore, the system of equations can be over-determined. Algorithms like QR to solve such over-determined equation in a least squares sense are used. 

If the underlying reaction mechanism, the stoichiometry, the rate functions and the enthalpy of reaction are acceptable beyond a shadow of a doubt and the experimental quantities are correct, the elaboration of the reaction coefficients and enthalpies of reaction can take place automatically by numerical calculation. The available determination algorithms are in such a stage of development that a large number of the quantities can be elicited simultaneously. However, only in rare cases is the first, assumed reaction model correct. 

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