オプション

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 R. F. Curl Jr., “Relationship between Electron Spin Rotation Coupling Constants and G-Tensor Components,” Mol. Phys., 9 (1965) 585. DOI: , Hirota85 E. Hirota, High-Resolution Spectroscopy of Transient Molecules, Springer Series in Chemical Physics, Vol. 40 (Springer-Verlag, Berlin, 1985). DOI: , Mills93, Hirota94 E. Hirota, J. M. Brown, J. T. Hougen, T. Shida, and N. Hirota, “Symbols for fine and hyperfine-structure parameters,” Pure & Appl. Chem., 66 (1994) 571-76. DOI: , Gauss96 J. Gauss, K. Ruud, and T. Helgaker, “Perturbation-dependent atomic orbitals for the calculation of spin-rotation constants and rotational g tensors,” J. Chem. Phys., 105 (1996) 2804-12. DOI: , Neese01 F. Neese, “Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree-Fock and Kohn-Sham theory,” J. Chem. Phys., 115 (2001) 11080-96. DOI: ] to the output file in the form of input for Pickett's program [ Pickett91 H. M. Pickett, “The Fitting and Prediction of Vibration-Rotation Spectra with DOI: ] (see spec.jpl.nasa.gov). The following tensors can be computed by Gaussian [ Barone94 V. Barone, “Characterization of the potential energy surface of the HO2 molecular system by a density functional approach,” J. Chem. Phys., 101 (1994) 10666-76. DOI: , Minichino94 C. Minichino and V. Barone, “From concepts to algorithms for the characterization of reaction mechanisms. H2CS as a case study,” J. Chem. Phys., 100 (1994) 3717-41. DOI: , Barone95 V. Barone and C. Minichino, “From concepts to algorithms for the treatment of large-amplitude internal motions and unimolecular reactions,” J. Mol. Struct. (Theochem), 330 (1995) 365-76. DOI: , Barone96 V. Barone, “Electronic, vibrational and environmental effects on the hyperfine coupling constants of nitroside radicals. H₂NO as a case study,” Chem. Phys. Lett., 262 (1996) 201-06. DOI: , Rega96 N. Rega, M. Cossi, and V. Barone, “Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution,” J. Chem. Phys., 105 (1996) 11060-67. DOI: , Cossi03 M. Cossi, N. Rega, G. Scalmani, and V. Barone, “Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model,” J. Comp. Chem., 24 (2003) 669-81. DOI: ]:

• 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.

Gaussian Interfacing-Related Options

MatrixElement

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.

I4Labels

I8Labels

When combined with the MatrixElement option, use Integer*4 or Integer*8 values (respectively) rather than the current Gaussian integer size when writing the matrix element file.

MO2ElectronIntegrals

When combined with the MatrixElement option, include two-electron integrals over MOs when writing the matrix element file. In order to include the two-electron integrals in the AO basis within the matrix element file, combine this option with SCF=Conventional.

DerivativeDensities

When combined with the MatrixElement option, include derivative densities from CPHF when writing the matrix element file.

GIAOInts

When combined with the MatrixElement option, include GIAO L/R**3 and d2H/dBdm one-electron integral derivatives when writing the matrix element file.

AO2ElectronIntegrals

Perform a conventional SCF so that the AO two-electron integrals are available to be stored on the matrix element file.

Derivatives

Include derivatives of the overlap, Core Hamiltonian and other matrices (as available) in the matrix element file.

AO2ElDerivatives

Store the AO 2-electron integral derivatives on disk and then in the matrix element file. Note that derivative matrices stored when available, so normally one runs a force calculation to obtain the one and two electron derivative operators along with the undifferentiated 2-electron integrals.

Files

When combined with the MatrixElement option, include the contents of the specified internal Gaussian file within the generated matrix element file. For example, the following option:

Output=(Matrix,Files=(123,(456,offset=1,integer=27)))

will cause the contents of internal file 123 (assumed by default to be real values) to be included in the matrix element file (labeled as “File 123”). The second item in the file list specifies the 27 integers in internal file 456 starting after the first (8-byte) word (labeled as “File 456 integers section 001”), as well as any real values following the integers (labeled “File 456 reals section 002”).

関連キーワード

Related Keywords

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