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 two-electron integrals, including a large number of property integrals. (P)
  • ALASKA: Integral first derivatives, numerical or analytic (for SCF/DFT/CASSCF/SA-CASSCF/RASSCF) gradients. (P)
  • MCKINLEY:Analytic integral second derivatives, used together with SCF and CASSCF to obtain energy Hessians.
  • AMFI: Generates spin-orbit integrals using an atomic mean-field 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 Møller-Plesset code. (P)
  • CASPT2: Multiconfigurational second order perturbation theory with one or more CASSCF(RASSCF) reference functions. (P)
  • MRCI/ACPF: A multi-reference 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 spin-orbit Hamiltonian.
  • VIBROT: Numerical solution of the vib-rot 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 multi-fragment geometry optimization in internal coordinates.
  • MOTRA: A program for AO to MO transformation of one- and two-electron 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