Scribd
Upload
114 views

Job Types

The document summarizes the different job types available in Gaussian 09 for quantum chemical calculations. It lists the key job types like single point energy (SP), geometry optimization (Opt), frequency analysis (Freq), reaction path following (IRC), and direct dynamics (ADMP, BOMD). It provides examples of combining job types and details default behavior. It also maps commonly desired predicted molecular properties to the appropriate Gaussian 09 keywords to produce them, such as polarizabilities/hyperpolarizabilities (Freq, Polar), ionization potentials (CBS-QB3, CCSD, EPT), and vibrational circular dichroism (Freq=VCD).

Uploaded by

Tim Timntimn
Copyright
© Attribution Non-Commercial (BY-NC)
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
114 views

Job Types

The document summarizes the different job types available in Gaussian 09 for quantum chemical calculations. It lists the key job types like single point energy (SP), geometry optimization (Opt), frequency analysis (Freq), reaction path following (IRC), and direct dynamics (ADMP, BOMD). It provides examples of combining job types and details default behavior. It also maps commonly desired predicted molecular properties to the appropriate Gaussian 09 keywords to produce them, such as polarizabilities/hyperpolarizabilities (Freq, Polar), ionization potentials (CBS-QB3, CCSD, EPT), and vibrational circular dichroism (Freq=VCD).

Uploaded by

Tim Timntimn
Copyright
© Attribution Non-Commercial (BY-NC)
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
You are on page 1/ 2

Job Types

. 1

Product Info
Home More Gaussian 09

Tech Support
GaussView 5

Orders
Linda

Workshops
Windows

People
Mac OS X

Links
Pricing

Co

Gaussian 09 Job Types


The route section of a Gaussian 09 input file specifies the type of calculation to be performed. There are three key components to this specification: The job type The method The basis set The following table lists the job types available in Gaussian 09: SP: Single point energy. Opt: Geometry optimization. Freq: Frequency and thermochemical analysis. IRC: Reaction path following. IRCMax: Find the maximum energy along a specific reaction path. Scan: Potential energy surface scan. Polar: Polarizabilities and hyperpolarizabilities. ADMP and BOMD: Direct dynamics trajectory calculation. Force: Compute forces on the nuclei. Stable: Test wavefunction stability. Volume: Compute molecular volume. Density=Checkpoint Guess=Only: Recompute population analysis only. Guess=Only: Print initial guess only; generate fragment-based initial guess. In general, only one job type keyword should be specified. The exceptions to this rule are: Polar and Opt may be combined with Freq. In the latter case, the geometry optimization is automatically followed by a frequency calculation at the optimized structure. Opt may be combined with the compound method keywords in order to specify options for the optimization portion of the calculation: e.g., Opt=(TS,ReadFC) CBS-QB3. When no job type keyword is specified within the route section, the default calculation type is usually a single point energy calculation (SP). However, a route section of the form: method2/basis2 // method1/ basis1 may be used to request an optimization calculation (at method1/basis1) followed by a single point energy calculation (at method2/basis2) at the optimized geometry. For example, the following route

http://www.gaussian.com/g_tech/g_ur/m_jobtypes.htm

30.12.2011 22:41:44

Job Types energy calculation (at method2/basis2) at the optimized geometry. For example, the following route section requests a B3LYP/6-31G(d) geometry optimization followed by a single point energy calculation using the CCSD/6-31G(d) model chemistry: # CCSD/6-31G(d)//B3LYP/6-31G(d) Test In this case, the Opt keyword is optional and is the default. Note that Opt Freq calculations may not use this syntax. Predicting Molecular Properties The following table provides a mapping between commonly-desired predicted quantities and the Gaussian 09 keywords that will produce them: Antiferromagnetic coupling: Guess=Fragment, Stability Atomic charges: Pop G of solvation: SCRF=SMD Dipole moment: Pop Electron affinities: CBS-QB3, CCSD, EPT Electron density: cubegen Electronic circular dichroism: CIS, TD, EOM, SAC-CI Electrostatic potential: cubegen, Prop Electrostatic potential-derived charges: Pop=Chelp, ChelpG or MK Electronic transition band shape: Freq=FC, Freq=HT Polarizabilities/hyperpolarizabilities: Freq, Polar [CPHF=RdFreq], Polar=DCSHG High accuracy energies: CBS-QB3, G2, G3, G4, W1U, W1BD Hyperfine coupling constants (anisotropic): Prop Hyperfine spectra tensors (including g tensors): Freq=(VCD, VibRot [, Anharmonic]) Ionization potentials: CBS-QB3, CCSD, EPT IR and Raman spectra: Freq[=Anharmonic] Pre-resonance Raman spectra: Freq CPHF=RdFreq Molecular orbitals: Pop=Regular Multipole moments: Pop NMR shielding and chemical shifts: NMR NMR spin-spin coupling constants: NMR=Mixed Optical rotations: Polar=OptRot Raman optical activity: Freq=ROA, CPHF=RdFreq Thermochemical analysis: Freq UV/Visible spectra: CIS, ZIndo, TD, EOM, SAC-CI Vibration-rotation coupling: Freq=VibRot Vibrational circular dichroism: Freq=VCD

. 2

Last update: 23 September 2011

http://www.gaussian.com/g_tech/g_ur/m_jobtypes.htm

30.12.2011 22:41:44

You might also like