Kyrides seal


It is also possible to define spin restricted open shell models (keyword prefix RO). See he Gaussian User s Reference for more information.  [c.10]

Kurrat R, Prenosil J E and Ramsden J J 1997 Kinetios of human and bovine serum albumin adsorption at silioa-titania surfaoes J. Colloid Interface Sol. 185 1-8  [c.2849]

Almost from the dawn of quantum mechanics a great deal of effort has been put into devising better basis sets for molecular orbital calculations (for example, Rosen, 1931 James and Cooledge, 1933). Prominent among more recent work is the long series of GAUSSIAN programs written by John Pople s group (see, for example, Pople et al., 1989) leading to the award of the Nobel prize in chemistry to Pople in 1999. GAUSSIAN consists of a suite of programs from which one can select members by means of keywords. We have already seen the keyword STO-3G used in File 10-1 to select the approximation of Slater-type orbitals by three Gaussian functions. Along with individual calculations, GAUSSIAN also permits you to run sequential calculations by executing a script that specifies the programs to be run, the order in which they are to be run, and how the various outputs are to be combined to give a final result. This technique has been developed to a high degree of accuracy in the GAUSSIAN family of programs, of which we shall use the principal members, G2 and G3.  [c.306]

In Gaussian, open shell calculations are requested by prepending the method keyword with a U (for unrestricted) similarly, closed shell calculations use an initial R (for example, RHF versus UHF, RMP2 versus UMP2 and so on).  [c.10]

Here we give the molecule specification in Cartesian coordinates. The route section specifies a single point energy calculation at the Hartree-Fock level, using the 6-31G(d) basis set. We ve specified a restricted Hartree-Fock calculation (via the R prepended to the HF procedure keyword) because this is a closed shell system. We ve also requested that information about the molecular orbitals be included in the output with Pop=Reg.  [c.16]


See pages that mention the term Kyrides seal : [c.300]    [c.61]    [c.57]    [c.387]    [c.519]   
Textbook on organic chemistry (1974) -- [ c.66 ]