Gaussian 09 Links

The following table lists the component programs of Gaussian 09—known as links—along with their primary functions:

L0

  

Initializes program and controls overlaying

L1

  

Processes route section, builds list of links to execute, and initializes scratch files

L101

  

Reads title and molecule specification

L102

  

Fletcher-Powell optimizations

L103

  

Berny optimizations to minima and TS, STQN transition state searches

L105

  

Murtaugh-Sargent optimizations

L106

  

Numerical differentiation of forces/dipoles to obtain polarizability/ hyperpolarizability

L107

  

Linear-synchronous-transit (LST) transition state search

L108

  

Unrelaxed potential energy surface scan

L109

  

Newton-Raphson optimization

L110

  

Double numerical differentiation of energies to produce frequencies

L111

  

Double numerical differentiation of energies to compute polarizabilities and hyperpolarizabilities

L112

 

Performs the Self-Consistent Virial Scaling method (SCVS), T. A. Keith's extension of [Lowdin59, Magnoli82, Lehd91]

L113

  

EF optimization using analytic gradients

L114

  

EF numerical optimization (using only energies)

L115

  

Follows reaction path using GS3 algorithm

L116

  

Numerical self-consistent reaction field (SCRF)

L117

  

Performs IPCM solvation calculations.

L118

  

BOMD calculations

L120

  

Controls ONIOM calculations

L121

  

ADMP calculations

L122

  

Counterpoise calculations

L123

  

Follows reaction path using the HPC algorithm (and others)

L124

  

Performs ONIOM with PCM and external-iteration PCM

L202

  

Reorients coordinates, calculates symmetry, and checks variables

L301

  

Generates basis set information

L302

  

Calculates overlap, kinetic, and potential integrals

L303

  

Calculates multipole integrals

L308

  

Computes dipole velocity and Rx∇integrals

L310

  

Computes spdf 2-electron integrals in a primitive fashion

L311

  

Computes sp 2-electron integrals

L314

  

Computes spdf 2-electron integrals

L316

  

Prints 2-electron integrals

L319

  

Computes 1-electron integrals for approximate spin orbital coupling

L401

  

Forms the initial MO guess

L402

  

Performs semi-empirical and molecular mechanics calculations

L405

  

Initializes an MCSCF calculation

L502

  

Iteratively solves the SCF equations (conven. UHF & ROHF, all direct methods, SCRF)

L503

  

Iteratively solves the SCF equations using direct minimization

L506

  

Performs an ROHF or GVB-PP calculation

L508

  

Quadratically convergent SCF program

L510

  

MC-SCF

L601

  

Population and related analyses (including multipole moments)

L602

  

1-electron properties (potential, field, and field gradient)

L604

  

Evaluates MOs or density over a grid of points

L607

  

Performs NBO analyses

L608

  

Non-iterative DFT energies

L609

  

Atoms in Molecules properties

L610

  

Numerical integration (for testing integral codes)

L701

  

1-electron integral first or second derivatives

L702

  

2-electron integral first or second derivatives (sp)

L703

  

2-electron integral first or second derivatives (spdf)

L716

  

Processes information for optimizations and frequencies

L801

  

Initializes transformation of 2-electron integrals

L802

  

Performs integral transformation (N3 in-core)

L804

  

Integral transformation

L811

  

Transforms integral derivatives & computes their contributions to MP2 2nd derivatives

L901

  

Anti-symmetrizes 2-electron integrals

L902

  

Determines the stability of the Hartree-Fock wavefunction

L903

  

Old in-core MP2

L904

  

Complete basis set (CBS) extrapolation method of Petersson, et. al.

L905

  

Complex MP2

L906

  

Semi-direct MP2

L908

  

Electron Propagator Program

L913

  

Calculates post-SCF energies and gradient terms

L914

  

CI-Singles, RPA and ZIndo excited states; SCF stability

L915

  

Computes fifth order quantities (for MP5, QCISD(TQ) and BD(TQ))

L916

  

Old MP4 and CCSD

L918

  

Reoptimizes the wavefunction

L923

  

SAC-CI program

L1002

  

Iteratively solves the CPHF equations; computes various properties (including NMR)

L1003

  

Iteratively solves the CP-MCSCF equations

L1014

  

Computes analytic CI-Singles second derivatives

L1101

  

Computes 1-electron integral derivatives

L1102

  

Computes dipole derivative integrals

L1110

  

2-electron integral derivative contribution to F(x)

L1111

  

2 particle density matrix and post-SCF derivatives

L1112

  

MP2 second derivatives

L9999

  

Finalizes calculation and output

 


Last update: 4 June 2013