








QTRANS.f is
the fortran program that I use to transform the electric field
gradient (efg) tensor from the standard orientation of the Gaussian
output to the principal axes of the inertial tensor, and to the
principal axes of the nuclear quadrupole coupling constant (nqcc)
tensor. Feel free to copy/paste the source code, but please
inform me when you have done so: wcbailey@mac.com. 






Examples of Input
/ Output are given for water (C_{2V}),
isobutylnitrile (C_{S}), and oxiranecarbochloride (C_{1}). 






muTRANS.f
is
the fortran program that I use to transform the molecular dipole moment
components from the standard orientation of the Gaussian
output to the principal axes of the inertial tensor. Feel free to
copy/paste the source code, but please
inform me when you have done so: wcbailey@mac.com. 






An example of Input / Output is given for chloroacetyl
chloride. 






Please cite as "W. C.
Bailey, Calculation of Nuclear Quadrupole Coupling Constants in Gaseous
State Molecules, http://nqcc.wcbailey.net/" 






I am indebted to Z. Kisiel
for making freely available his QDIAG.f. This program contains
the subroutine JACK for matrix diagonalization, which is central to my
program. 











Software.html 



Last modified: 3 March 2010 




