Gagliardi group Molcas page

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:

The Molcas Network

The version 7.0 of Molcas has been released in the summer of 2007

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.-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 Geneva:

1. Development of the RASSCF/RASPT2 method as an extension of the CASSCF/CASPT2 method (A. Rehaman and P.-A. Malmqvist)


2. Interfacing MOLCAS to molecular dynamics simulation packages; development of fully ab initio intermolecular potentials (D.Hagberg)


3. The resolution of identity approach and Cholesky decomposition (Francesco Aquilante)

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

1. 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)


2. 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)


3. 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)


4. J. Raab, R.H. Lindh, X. Wang, L. Andrews and L. Gagliardi
   A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH₄(H₂)₆
   J. Phys. Chem. A, 111 28 , 2007 , p6383-6387 DOI (Digital Object Identifier)


5. 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)


6. 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)