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QTRANS.f is
the fortran program that I use to transform the electric field
gradient (efg) tensor and molecular dipole moments 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. |
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An example of Input
/ Output is given for 37Cl in CH2=CFCl
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Please cite as "W. C.
Bailey, Calculation of Nuclear Quadrupole Coupling Constants in Gaseous
State Molecules, http://nqcc.wcbailey.net/" |
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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. |
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Software.html |
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Last modified: 6 Feb 2019 |
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