Molcas: A Quantum Chemistry Software


MOLCAS is a quantum chemistry software developed by scientists to be used by scientists. The authors have tried in MOLCAS to assemble their collected experience and knowledge in computational quantum chemistry. A number of groups around the work work together in the join project of developing a useful platform to perform quantum chemical calculations:

The Molcas Network.


Molcas has released in the summer of 2007 his 7.0 version

Molcas.7.0: http://www.teokem.lu.se/molcas

Citation for molcas.7.0:
Molcas: Release 7.0. K. Andersson, F. Aquilante, M. Barysz, E. Bednarz, A. Bernhardsson, M. R
.A. Blomberg, Y. Carissan, D. L. Cooper, M. Cossi, A. Devarajan, L. De
Vico, N. Ferré, M. P. Fülscher, A. Gaenko, L. Gagliardi, G. Ghigo, C. de
Graaf, B. A. Hess, D. Hagberg, A. Holt, G. Karlström, J. W. Krogh, R.
Lindh, P.-Ĺ. Malmqvist, T. Nakajima, P. Neogrády, J. Olsen, T. B.
Pedersen, J. Raab, M. Reiher, B. O. Roos, U. Ryde, B. Schimmelpfennig,
M. Schütz, L. Seijo, L. Serrano-Andrés, P. E. M. Siegbahn, J. Stĺlring,
T. Thorsteinsson, V. Veryazov, P.-O. Widmark, and A. Wolf.,
Department of Theoretical Chemistry, Lund University, Sweden (2007).


Molcas in the QCEXVal group
Quantum Chemistry of the Excited State, University of Valencia
http://www.uv.es/qcexval


Current projects in Valencia:

  1. Diabatization of CASSCF states. For certain purposes (structure optimizations, reaction dynamics) an efficient diabatization  procedure is required.
    Based on a previously developed diabatization method (L. Serrano-Andrés and M. P. Fülscher, Mol. Phys. 100, 903-909 (2002)) CASSCF/RASSCF
    wave functions are transformed into a diabatic form.
    The main advantage of the procedure is the possibility of forcing the optimization algorithm to follow a specific state in a crossing region and
    change roots automatically.
    Group participant: Luis Serrano-Andrés
    Personal webpage:    http://www.uv.es/serrano

  2. Direct Ab Initio "On the Fly" Reaction dynamics code, thought to follow classical trajectories by using ab initio gradients/hessians along a potential energy surface.
    Specially designed to compute evolution on excited states, and therefore including surface-hopping algorithms (diabatic, Tully's, etc), selection of initial conditions
    based on normal modes and Boltzman, etc.
    Group participant:     Luis Serrano-Andrés
    Personal webpage:    http://www.uv.es/serrano

  3. QM/MM procedure based on an statistical Monte Carlo approach to model, initially, water solvation.
    Group participant: Luis Serrano-Andrés
    Personal webpage:    http://www.uv.es/serrano
    Other participants:  Antonio Carlos Borin, Valdemir Ludwig, Sylvio Canuto, Universidade de Sao Paulo, Brazil

  4. CHelpG population analysis into the rasscf code.
    Group participant: Luis Serrano-Andrés
    Personal webpage:    http://www.uv.es/serrano
    Other participants: Antonio Carlos Borin, Valdemir Ludwig, Universidade de Sao Paulo, Brazil

        Publications directly related with the code and use of Molcas:

 Examples of recent applications performed in Valencia using the latest tools in MOLCAS:

  1. MEPs and state-crossing searches:

  1.    Singlet-triplet crossings and spin-orbit coupling:

  1.    Calibration of CASPT2 for computation of IPs and on the use of the IPEA shift: