The Output keyword is most often used to create input file for various external programs. It can also write Fortran unformatted files containing calculation results. Its options control the contents of the created file.
Include GIAO Cx in .wfn or .wfx file.
Include CSGT Cx in .wfn or .wfx file.
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 [Barone94, Minichino94, Barone95, Barone96, Rega96, Cossi03]:
- 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
Synonym for NMR Output=Pickett. Includes all hyperfine tensors which can be computed without doing a vibrational frequency calculation.
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.
Synonym for Freq=(VibRot,Anharm) Output=Pickett. Includes quartic rotation-vibration coupling, but does not include spin-rotation tensors which must be computed separately.
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.
Gaussian Interfacing-Related Options
Requests that a text data file for interfacing to other programs be generated. RawMatrixElement requests a binary matrix element file be generated. See Interfacing to Gaussian 16 for details.
When combined with the MatrixElement option, use Integer*4 values rather than the current Gaussian integer size when writing the matrix element file.
When combined with the MatrixElement option, include 2 electron integrals over MOs when writing the matrix element file.
When combined with the MatrixElement option, include derivative densities from CPHF when writing the matrix element file.
When combined with the MatrixElement option, include GIAO L/R**3 and d2H/dBdm one-electron integral derivatives when writing the matrix element file.
Last updated on: 31 January 2017. [G16 Rev. A.03]