TheOutputkeyword 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.PSIis a synonym forWFN.
WFX
Write a wavefunction file used by the newer versions of AIMPAC (.wfxfiles). The name for the created file is read from the input stream, on a separate line.WfnXis a synonym forWFX.
GIAOCx
Include GIAO Cx in.wfnor.wfxfile.
CSGTCx
Include CSGT Cx in.wfnor.wfxfile.
Pickett
Writegtensors 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](seespec.jpl.nasa.gov). The following tensors can be computed by Gaussian 09[Barone94,Minichino94,Barone95,Barone96,Rega96,Barone03]:
SpinRotation
Synonym forNMR Output=Pickett. Includes all hyperfine tensors which can be computed without doing a vibrational frequency calculation.
RotationalConstants
Synonym forFreq=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 toFreq=(VCD,VibRot) Output=Pickett.
QuarticCentrifugal
Synonym forFreq=(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.
Punch,SCRF=COSMORS,Pop=MK(Antechamber),NMR=CSGT(ACID).
Last update: 21 May 2013