CCL:G: The best molecule specification format

 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal
 [victor]^[fluor.quimica.uniovi.es]
 On Sat, Apr 18, 2015 at 12:47:45PM -0400, Safiya Ess Amer amersaf85_-_yahoo.com
 wrote:
 >
 > Sent to CCL by: "Safiya Ess Amer" [amersaf85.*.yahoo.com]
 > Hi all
 > I want to do geometry optimization of a system, what is the best molecule
 > specification format, Z-Matrix, Cartesian coordinates, or Mixed to do that?
 Safiya,
 1) Which is best depends on many things: the quantum code, your experience,
    your abilities as scientific programmer.
 2) I remember you are using gaussian.
 3) For the optimizers installed in gaussian using Z-matrix can be very
    efficient.
 4) If you enjoy programming you will love to read the postg code, that is
    able to use gaussian as a routine to drive optimizations and other tasks.
 5) Using symmetry and cartesian coordinates gives you all freedom, but
    it is not simple.
 6) Remember: there is a steep ladder to scientific programming, but
    it pays at the end, ¡you become proficient in exploring math world!
 7) In <http://en.wikipedia.org/wiki/Z-matrix_%28chemistry%29>;
 there are
    good places to explore.
 Best regards,
             Dr. Víctor Luaña
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 ===(((==)))==================================+=========================
 ! Dr.Víctor Luaña, in silico chemist & prof. ! Mediocre is worse
 than
 ! Departamento de Química Física y Analítica ! good, but it is
 also
 ! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because
 ! e-mail:   victor*fluor.quimica.uniovi.es   ! mediocrity is not a grade,
 ! phone: +34-985-103491  fax: +34-985-103125 ! it is an attitude
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