Re: GU: learning GAMESS source

[qiang@euch4e.chem.emory.edu]

On Wed, 15 May 1996, Patrick Bultinck wrote:

> Dear,
> 
> I would very much like to 'learn' the GAMESS source code. I am into 
> quantum chemistry, but like the largest part of people doing calculations 
> I have thusfar been occupied primarily with doing calculations using some 
> other man's programs. As such, I know a fair part of the theory behind 
> the practice of quantum chemical calculations, but have little experience 
> in the art of programming the theory.
> 
> I would like to know how you would advice me how to 'learn' GAMESS. I am 
> not (yet) interested in e.g. CI, MSSCF, TCGMSG parallel routines (that is 
> : not interested in knowing the source). I would like to use GAMESS in my 
> doctoral thesis to show how a 'real' (= none-blackbox) SCF level geometry 
> optimization works.

Well, I don't know if u have access to Gaussian. In their G94 manual, 
there is some nice flow chart about geometry optimization. Simple 
Newton-Rhapson and RFO stuff etc. 

By the way, I don't know if u also want to learn about SCF wf. 
optimization and gradient of SCF?! 'cause otherwise geometry optimization 
has nothing to do with wf. All it does is collecting gradient and 
(approximate) hessian from somewhere. 

Any way, hope this will help somehow.

Good luck.


______________________________________________________________

Qiang Cui
Dept. of Chem. Emory Univ.         508 Webster Dr. Apt.#2
Atlanta, GA 30322.                 Decatur, GA 30033.
(404)-727-2381                     (404)-636-6149

http://tswww.cc.emory.edu/~qcui
______________________________________________________________