COLUMBUS program

H. Dachsel, R. Shepard, J. Nieplocha, and R. J. Harrison,/. Comput. Chem., 18,430 (1997). A Massively Parallel Multireference Configuration Interaction Program The Parallel COLUMBUS Program. 

COLUMBUS Program System Dr. Isaiah Shavitt Dr. Russell M. Pitzer Department of Chemistry Ohio State University Columbus, OH 43210, U.S.A. 

Analytic Evaluation of Nonadiabatic Coupling Terms and Efficient Searching Algorithm of Conical Intersections within the COLUMBUS Program System Szalay V. 

Keywords Computational chemistry history Isaiah Shavitt Configuration interaction Electron correlation Graphical Unitary Group Approach COLUMBUS Programs... 

The argument 0 for these cSTO-7/G set has the same value and is used as a complex scahng parameter for 0-trajectory. These cSTO-AG sets were located on the middle of the molecule to describe the partial waves of continuum wave function. The evaluations of the matrix elements and SCF and Cl calculations were carried out using complex version of the COLUMBUS program. The details were explained in references [10, 37, 42]. 

H + CH2 CH3 This reaction has been the subject of several experimental [11] and theoretical studies [12]. The published theoretical work calculated portions of the hindered rotation barriers for different values of Rh-C Ihe distance of the attacking H from CH2. This calculation employed a tzp basis set [13] with an multireference singles and doubles configuration interaction (MRSDCI) wavefunction and was carried out with the COLUMBUS program system [14]. This work has now been supplemented by a much more extensive mapping of the hindered rotational potential with a less expensive dzp basis set [13], Tests show that Vtr is not sensitive to dzp or tzp basis set selection. 

Electronic structure calculations have been carried out for F approaching CH3 frozen in its equilibrium configuration. Only three directions of approach were examined (1) along the CH3 C3V axis, (2) in the 4 atom plane approaching the H end of a C2v C-H bond of CH3, and (3) as previous but approaching the C end of a C2v C-H bond. As in the H+CH2 study, a dzp basis set [13] was employed in an MRSDCI calculation with the COLUMBUS program system [14]. All three surfaces were characterized along each of the three directions of approach. 

We have extended COLUMBUS program so that it can handle the spin-dependent Hamiltonian explicitly within the GUGACI algorithm. 

Still, such conductor reductions, if achieved within the described Umits, can be an effective path for increasing the PWB density and the reduction of PWB mannfactnring costs. As seen from Table 2.6, constructed from cost data derived from the Columbus program of BPA, the reduction of conductor widths from 6 to 3 mils halves the number of signal layers necessary to... 

Several applications will be reviewed and discussed in the following sections. Specific information about methods used will be given. Details can be found in the proper references. The simulations carried out by the present authors have been performed with the Newton-X program (Barbatti et al. 2007a, b) for mixed quantum-classical dynamics simulations, interfaced with the Columbus program (Lischka et al. 1981, 2001, 2006) for MRCl and MCSCF electronic structure calculations. 

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