CCL:G: transition moments

 Sent to CCL by: "Jens Spanget-Larsen" [spanget#,#virgil.ruc.dk]
 Dear Orlin,
 in the Gaussian FREQ job, include IOP(7/33=1). The output will
 contain the dipole derivatives dMx/Q, dMy/dQ, and dMz/dQ with respect
 to the normal modes Q (x, y, and z in the 'standard orientation'):
  Dipole derivatives wrt mode  1: -3.69200D-01 -1.19305D+00 -1.99521D-07
  Dipole derivatives wrt mode  2: -1.75385D-07  2.40980D-07  3.56555D-01
  Dipole derivatives wrt mode  3: -5.71819D-07 -3.58901D-07  3.70369D-01
  Dipole derivatives wrt mode  4: -2.44104D-01  1.06179D+00 -3.25447D-07
  etc.
 Jens >--<
 On 4 Nov 2005 at 7:26, Orlin Blajiev blajiev^_^vub.a wrote:
 >
 > Sent to CCL by: "Orlin  Blajiev" [blajiev~~vub.ac.be]
 > Hi everybody,
 >
 > I will very appreciate if somebody lets me know how to get the direction of
 the vibrational transition dipole moments out of the Gaussian or Gamess output.
 They can be visualized by Gaussview, but I do not know how to relate them to the
 molecular coordination system.
 >
 > Thank you in advance.
 >
 > Orlin
 >
 > blajiev|vub ac be
 >---------------------------------------------------------<
  JENS SPANGET-LARSEN         Office:         +45 4674 2710
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