Program  Purpose

ALASKA  This program computes the first derivatives of the one and
twoelectron integrals with respect to the nuclear positions.
The derivatives are not stored on files, but contracted
immediately with the one and twoelectron densities to form the
molecular gradients.

CASPT2  This program computes the second order Many Body Perturbation Theory
correction to CASSCF or RASSCF wave function.

CASVB  This program performs various types of valence bond calculations.
It may be called directly (for VB interpretation of CASSCF wave functions),
or within the RASSCF program (for fully variational VB calculations).
In the former case it requires the information in the
JOBIPH file generated by the RASSCF program, possibly also the
integral files ONEINT and ORDINT.

CCSDT  This program performs the iterative ROHF CCSD procedure,
optionally followed by the (T) calculation contribution.
It requires the JOBIPH file produced by
RASSCF, and TRAONE and TRAINT files produced by MOTRA.

CHCC  This program performs ClosedShell CoupledClusters Singles and
Doubles calculations based exclusively on the Cholesky (or RI)
decomposed 2electron integrals.

CMOCORR  This program compares the orbital spaces of two orbitals files.

CPF  This program produces a CPF, MCPF or ACPF wave function from a
single reference configuration.

DYNAMIX  This program allows to do molecular dynamics
simulations using the velocity Verlet algorithm. It has
also the capability to detect nonadiabatic transition
using a surface hopping algorithm.

ESPF  The ElectroStatic Potential Fitted (ESPF) method adds some
oneelectron operators to the oneelectron hamiltonian in
order to compute the interaction between the charge
distribution and any kind of external electrostatic
potential, field, and field derivatives.

EXPBAS  This program takes one orbital file generated with a smaller basis set (ANO) and
expands it to a larger basis set.

GATEWAY  This program collects all information about computed system, including
geometry, basis sets and symmetry, and stores the data for a future use.

GENANO  This program is used to construct ANO type basis sets.

GRID_IT  This program calculates densities and molecular orbitals
in a set of cartesian grid points, and produce a file for
visualisation of MO's and densities.

FFPT  This program applies perturbations to the oneelectron Hamiltonian
for finite field perturbation calculations.

GUGA  This program generates the coupling coefficients required by the
MRCI and
CPF programs.

LOCALISATION  This program generates localised occupied orbitals according to one of
the following procedures: PipekMezey, Boys,
EdmistonRuedenberg, or Cholesky. Orthonormal, linearly
independent, local virtual orbitals may also be generated
from projected atomic orbitals (Cholesky PAOs).

LOPROP  This program computes molecular properties based on the
oneelectron density or transitiondensity and
oneelectron integrals like charges, dipole moments and
polarizabilities

MBPT2  This program computes the second order Many Body Perturbation Theory
correction to an SCF wave function.

MCKINLEY  This program calculates the second and first order derivatives of
integrals that are used
for calculating second order derivatives of the energies with perturbation
dependent basis sets.

MCLR  This program calculates the response of the wave function
and related second order properties.

MOTRA  This program transforms one and twoelectron integrals from AO
basis to MO basis. The integrals that are transformed are the
oneelectron Hamiltonian and the twoelectron repulsion integrals.

MRCI  This program produces a Multi Reference CI wave function from an
arbitrary set of reference configurations. Alternatively the program
can produce an Averaged CPF wave function.

MULA  This program calculates intensities of vibrational
transitions between electronic states.

NEMO  A set of computational modules for calculation of
interaction energies between molecules.

RASSCF  This program generates RASSCF type wave functions.

RASSI  This program computes the interaction between several RASSCF
wave functions. A spinorbit Hamiltonian can be used.

SCF  This program generates Closed Shell SCF or Unrestricted SCF,
and KohnSham DFT wave functions.

SEWARD  This program generates one and twoelectron integrals needed
by other programs. If requested the twoelectron integrals are
computed in the form of Cholesky decomposed vectors.

SINGLE_ANISO  This program allows the nonperturbative
calculation of effective spin (pseudospin) Hamiltonians
and static magnetic properties of mononuclear complexes
and fragments completely ab initio, including the
spinorbit interaction.

SLAPAF  This program is a general purpose facility for geometry
optimization, transition state search, MEP, conical intersections, intersystem
crossings, etc. using analytical or numerical gradients produced by
ALASKA.

VIBROT  This program computes the vibrationalrotational spectrum of a
diatomic molecule. Spectroscopic constants are computed. The program can also
compute transition moments, life times , etc for excited state potentials.
