|ALASKA||This program computes the first derivatives of the one- and
two-electron integrals with respect to the nuclear positions.
The derivatives are not stored on files, but contracted
immediately with the one- and two-electron densities to form the
|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 Closed-Shell Coupled-Clusters Singles and
Doubles calculations based exclusively on the Cholesky (or RI)
decomposed 2-electron 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 non-adiabatic transition
using a surface hopping algorithm.
|ESPF||The ElectroStatic Potential Fitted (ESPF) method adds some
one-electron operators to the one-electron 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 one-electron Hamiltonian
for finite field perturbation calculations.
|GUGA||This program generates the coupling coefficients required by the
|LOCALISATION||This program generates localised occupied orbitals according to one of
the following procedures: Pipek-Mezey, Boys,
Edmiston-Ruedenberg, 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
one-electron density or transition-density and
one-electron integrals like charges, dipole moments and
|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 two-electron integrals from AO
basis to MO basis. The integrals that are transformed are the
one-electron Hamiltonian and the two-electron 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 CASSCF, RASSCF and GASSCF type wave functions.
|RASSI||This program computes the interaction between several RASSCF
wave functions. A spin-orbit Hamiltonian can be used.
|SCF||This program generates Closed Shell SCF or Unrestricted SCF,
and Kohn-Sham DFT wave functions.
|SEWARD||This program generates one- and two-electron integrals needed
by other programs. If requested the two-electron integrals are
computed in the form of Cholesky decomposed vectors.
|SINGLE_ANISO||This program allows the non-perturbative
calculation of effective spin (pseudospin) Hamiltonians
and static magnetic properties of mononuclear complexes
and fragments completely ab initio, including the
|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
|VIBROT||This program computes the vibrational-rotational spectrum of a
diatomic molecule. Spectroscopic constants are computed. The program can also
compute transition moments, life times , etc for excited state potentials.
|RUNFILE||This file contains general information of the calculation. All programs
read from it and write to it. GATEWAY creates a new RUNFILE
corresponding to a new calculation.
|ONEINT||This file contains the one-electron integrals generated by the program
|ORDINT||This file contains the ordered two-electron integrals generated by the program
|RYSRW||Data base for the fast direct evaluation of roots and weights of
the Rys polynomials. This file is a part of the program system and
should not be manipulated by the user.
|ABDATA||Data base for the evaluation of roots and weights of high order Rys
polynomial. This file is a part of the program system and should
not be manipulated by the user.
|CHVEC||This file contains the Cholesky vectors representing the two-electron integrals
as generated by the program
|CHORST||This file contains information about each of the Cholesky
vectors generated by the program
|CHRED||This file contains information about the storage mode of the Cholesky
vectors generated by the program
|CHOR2F||File containing the mapping between Cholesky vector storage and the canonical orbital ordering.
|TRAINT||This file contains the transformed two-electron integrals generated
by the program
|TRAONE||This file contains the transformed one-electron integrals generated by
|INPORB||A generic name for an orbital file. Different programs
uses and/or generates INPORB files with a specific name:
- generated by the program GUESSORB.
- generated by the program SCF.
- generated by the program RASSCF.
- generated by the program MRCI
- generated by the program CPF.
- generated by the program RASSI.
- generated by the program CASPT2.
|JOBIPH||This file contains the RASSCF wave function information generated by the
|JOBOLD||This file contains the RASSCF wave function information generated by the
RASSCF program in the file JOBIPH, and is used as input for a
subsequent RASSCF calculation.
|JOBMIX||This file contains the multi-state CASPT2 wave function information
generated by the
CASPT2 program, and is used as input for a
subsequent RASSI calculation.
|GRID||This file contains binary or ASCII data generated by
GRID_IT program for visualization of density or