Gaussian 03 Online Manual
Last
update: 2 October 2006
Output
The Output keyword requests output of Fortran unformatted files. Its options control the contents of the created file.
WFN
Write a PROAIMS wavefunction (.wfn) file. The name for the created file
is read from the input stream, on a separate line. PSI is a synonym for
WFN.
Pickett
Write g tensors and other tensors
for hyperfine spectra [272,273,274,275,277,279]
to the output file in the form of input for Pickett's program [280]
(see spec.jpl.nasa.gov). The following
tensors can be computed by Gaussian 03 [207,212,213,214,276,278]:
Nuclear electric quadrupole constants: all jobs
Rotational constants: Freq=(VibRot[,Anharmonic])
Quartic centrifugal distortion terms: Freq=(Anharmonic)
Electronic spin rotation terms: NMR
Nuclear spin rotation terms: NMR
Dipolar hyperfine terms: all jobs
Fermi contact terms: all jobs
ReadAtoms
Read a list of the atoms to include in the input for Pickett's program (note that
this program only accepts tensors for eight nuclei). Atoms numbers are specified
in free format, and this input section is blank-terminated. By default, eight
"interesting" atoms are selected automatically by the program.
