Output

DESCRIPTION

The Output keyword requests output of Fortran unformatted files. Its options control the contents of the created file.

OPTIONS

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.

WFX
Write a wavefunction file used by the newer versions of AIMPAC (.wfx files). The name for the created file is read from the input stream, on a separate line. WfnX is a synonym for WFX.

GIAOCx
Include GIAO Cx in .wfn or .wfx file.

CSGTCx
Include CSGT Cx in .wfn or .wfx file.

Pickett
Write g tensors and other tensors for hyperfine spectra [Curl65, Hirota85, Mills93, Hirota94, Gauss96, Neese01] to the output file in the form of input for Pickett’s program [Pickett91] (see spec.jpl.nasa.gov). The following tensors can be computed by Gaussian 09 [Barone94, Minichino94, Barone95, Barone96, Rega96, Barone03]:

• Nuclear electric quadrupole constants: all jobs
• Rotational constants: Freq=(VibRot[,Anharmonic])
• Quartic centrifugal distortion terms: Freq=(VCD,Anharmonic)
• Electronic spin rotation terms: NMR
• Nuclear spin rotation terms: NMR
• Dipolar hyperfine terms: all jobs
• Fermi contact terms: all jobs

SpinRotation
Synonym for NMR Output=Pickett. Includes all hyperfine tensors which can be computed without doing a vibrational frequency calculation.

RotationalConstants
Synonym for Freq=VibRot Output=Pickett. Includes almost all hyperfine tensors which can be computed while performing only a harmonic vibrational frequency calculation.

For HF and DFT, you can combine the two preceding options. Output=(RotatationalConstants, SpinRotation) includes all the tensors computable with no more than second derivatives. It is equivalent to Freq=(VCD,VibRot) Output=Pickett.

QuarticCentrifugal
Synonym for Freq=(VibRot,Anharm) Output=Pickett. Includes quartic rotation-vibration coupling, but does not include spin-rotation tensors which must be computed separately.

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.

RELATED KEYWORDS

Punch, SCRF=COSMORS, Pop=MK (Antechamber), NMR=CSGT (ACID).

Last update: 21 May 2013