Thread: For Don Shilady

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Hello Denny, Thanks for your reply. send me your e-mail address and I will send you the slow program we have now. The PCLOBE program is available on a CD ready for installation on any WINDOW system from XP, W7,...including W10. There are much larger quantum chemistry programs such as GAUSSIAN, ORCA, HONDO, GAMESS etc. but PCLOBE is a smallified version of my research program before retiring and I reduced the program to run under WINDOWS. All the calculations with such "gaussian spheres" are simple and when I first went to a seminar by Jerry Whtten in 1961 he passed around a 3"x5" card with all the formulas on one card! Today there are much more detailed treatments that use more complicated formulas but I stayed with idea of using hundreds, even thousands of various size spheres to represent atomic and molecular electronic orbitals. At first there is no need for you to worry about the PCLOBE Program because I can run a calculation on nitro-methane and send you the results along with the parsing program by the programmer in Belgium. So send me your e-mail address and we can talk in further detail with the goal of maybe making an avatar of an O2 molecule reacting with a nitro-methane molecule but I prefer screen-mesh graphics.

Best Wishes,
Don Shillady
Retired Scientist, Teen Rodder
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