Molcas


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 world work together in the join project of developing a useful platform to perform quantum chemical calculations:

Molcas.7.6
Version 7.6 of Molcas has been released in 2011
http://www.teokem.lu.se/molcas
The Molcas Network


Citation for molcas.7.6:

Molcas: Release 7.6. 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.-Å. 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. Stålring, T. Thorsteinsson, V. Veryazov, P.-O. Widmark, and A. Wolf.,

Department of Theoretical Chemistry, Lund University, Sweden (2007).


The MOLCAS projects in Minneapolis:


  • Development of the RASSCF/RASPT2 method as an extension of the CASSCF/CASPT2 method (D. Ma and G. Li Manni)

  • Interfacing MOLCAS to molecular dynamics simulation packages; development of fully ab initio intermolecular potentials (A. Dzubak)

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

    1. V. Sauri, L. Serrano-Andres, A.R. Moughal Shahi, S. Vancoillie, K. Pierloot, and L. Gagliardi
      Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: a Benchmark Study
      J. Chem. Theory and Comp, 7 1, 2011 , p 153-168 DOI (Digital Object Identifier)

    2. B. Vlaisavljevich,, L. Gagliardi, P. C. Burns
      Understanding the structure and formation of uranyl peroxide nanoclusters by quantum chemical calculations
      J. Am. Chem. Soc. 132 41 , 2010 , p 14503-14508 DOI (Digital Object Identifier)

    3. Hong, S. Huber, L. Gagliardi, C.J. Cramer and W.B. Tolman
      Copper(I)-α-Ketocarboxylate Complexes: Characterization and O2 Reactions That Yield Copper-Oxygen Intermediates Capable of Hydroxylating Arene
      J. Am. Chem. Soc. 129 46 , 2007 , p14190-14192 DOI (Digital Object Identifier)

    4. D. Hagberg, E. Bednarz, N.M. Edelstein and L. Gagliardi
      A quantum chemical and molecular dynamics study of the coordination of Cm(III) in water
      J. Am. Chem. Soc. 129 46 , 2007 , p14136-14137 DOI (Digital Object Identifier)

    5. I. Infante, J. Raab, J.T. Lyon, B. Liang, L.  Andrews and L. Gagliardi
      Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) Complexes
      J. Phys. Chem A 111 47 , 2007 , p11996-12000 DOI (Digital Object Identifier)

    6. B.O. Roos, A. Borin and L. Gagliardi
      The maximum multiplicity of the covalent chemical bond
      Angew. Chem. Int. Ed., 46 9 , 2007 , p1469 -1472 DOI (Digital Object Identifier)

    7. L. Gagliardi and B.O. Roos,
      Multiconfigurational quantum chemical methods for molecular systems containing actinides
      Chem. Soc. Rev., 36 6 , 2007 , p893-903 DOI (Digital Object Identifier)

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