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 2^nd 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