
Methods implemented in MOLCAS
Some programs can benefit from running across multiple processes, these are indicated with (P).
Note that this does not necessarily mean that the entire program is efficiently parallellized.
For more information please look in the manual under the section "parallellization efforts" (need a link here).
Integral codes
 SEWARD: program for one and twoelectron integrals, including a large number of
property integrals. (P)
 ALASKA: Integral first derivatives, numerical or analytic (for
SCF/DFT/CASSCF/SACASSCF/RASSCF) gradients. (P)
 MCKINLEY:Analytic integral second derivatives, used together with SCF
and CASSCF to obtain energy Hessians.
 AMFI: Generates spinorbit integrals using an atomic meanfield approximation.
Wave function codes
 SCF: Closed and open shell SCF and DFT program. (P)
 RASSCF: Program for RASSCF (CASSCF) calculations. (P)
 MP2: A closed shell second order MøllerPlesset code. (P)
 CASPT2: Multiconfigurational second order perturbation theory with one or more
CASSCF(RASSCF) reference functions. (P)
 MRCI/ACPF: A multireference CI program based on the graphical unitary group
formalism for coupling coefficients.
 CCSDT: The Bratislava suite of coupled cluster codes for closed and restricted high
spin open shell systems.
 CHCC/CHT3: The Bratislava suite of Cholesky Decomposition based coupled cluster codes for
large closed shell systems. (P)
Properties and utilities
 MCLR: SCF/CASSCF linear response program.
 RASSI: Computes transition densities between RASSCF wave functions with the
option to add an energy corrected AMFI spinorbit Hamiltonian.
 VIBROT: Numerical solution of the vibrot wave functions and transition
properties for diatomic molecules.
 GENANO: A program for construction of density matrix averaged ANOs.
 SLAPAF: Performs geometry optimizations and search for transition state and
conical intersection.
 GEO: Performs constrained multifragment geometry optimization in internal
coordinates.
 MOTRA: A program for AO to MO transformation of one and twoelectron integrals.
 GRID_IT: A program for calculations of the density and molecular orbitals on Cartesian grid
 SINGLE_ANISO: Calculates anisotropic magnetic properties for arbitrary mononuclear complexes and
fragments.
 EMBQ: Computes the geometrical positions and values of point charges, which reproduce the electrostatic potential in a
finite volume.
 FALCON: Calculates total energy of the large system based on the fragment approach.
 DYNAMIX: Performs molecular dynamics (MD) simulations on multiple electronic states.
Environmental effects
 FFPT: A module for finite field perturbation calculations.
 PCM: Modules for adding a reaction Field Hamiltonian using the polarizable
continuum model.
 ESPF: Combines quantum mechanical and molecular mechanics calculations.
 NEMO: A separate package to generate parameters for intermolecular force fields.
 QMSTAT: The hybrid QM/MM discrete solvation model based on the Metropolis Monte
Carlo simulation technique.
Graphical users interface (GUI)
 GV: An OpenGL based GUI for visualization of orbitals and simple editing of coordinate files.
 LUSCUS: GTK+ based GUI

