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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.7.8 (production version)
Version 7.9 of Molcas (development)
http://www.molcas.org

Citation for Molcas 7:

G. Karlström, R. Lindh, P.-Å. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrády, L. Seijo, Computational Material Science, 28, 222 (2003)

F. Aquilante, T. B. Pedersen, V. Veryazov and R. Lindh, WIREs Comput. Mol. Sci. 2013, 3: 143–149 doi: 10.1002/wcms.1117

The MOLCAS projects in Minneapolis:

  1. D. Ma, G. Li Manni, L. Gagliardi, The Generalized Active Space concept in Multiconfigurational Self-Consistent- Field methods The Journal of Chemical Physics, 2011, 135(4), pp 044128
    DOI: 10.1063/1.3611401.
  2. G. Li Manni, F. Aquilante, and L. Gagliardi, Strong Correlation Treated via Effective Hamiltonians and Perturbation Theory The Journal of Chemical Physics , 2011, 134, pp 034114
    DOI: | 10.1063/1.3532927.
  3. G. Li Manni, D. Ma, R. Carlson, S. Luo, J. Olsen, D. G. Truhlar, L. Gagliardi, Multi-Configurational Pair-Density Functional Theory, MC-PDFT, (Submitted to J. Chem. Theory Comput.)
  4. J. Borycz , L-C. Lin , E. D. Bloch , J. Kim , A. L. Dzubak , R. Maurice , D. Semrouni , K. Lee , B. Smit , and L. Gagliardi, CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations, J. Phys Chem C., Just Accepted Manuscript, Publication Date (Web): April 8, 2014
    DOI: 10.1021/jp500313j

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

  1. J. Hicks, C. E. Hoyer, B. Moubaraki, G. Li Manni, E. Carter, D. M. Murphy, K. S. Murray, L. Gagliard, and C. Jones, A Two-Coordinate Manganese(0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo- and Hetero-bimetallic Compounds, J. Am. Chem. Soc., 2014, 136 (14) pp 5283-8286.
    DOI: 10.1021/ja5021348
  2. M. J. Polinski, E. B. Garner, III, R. Maurice, N. Planas, J. T. Stritzinger, T. G.Parker, J. N. Cross, T. D. Green, E. V. Alekseev, S. M. Van Cleve, W. Depmeier, L. Gagliardi, M. Shatruk, K. L. Knappenberger, G. Liu, S. Skanthakumar, L. Soderholm, D. A. Dixon, and T. E. Albrecht-Schmitt, Unusual structure, bonding and properties in a californium borate, Nature Chemistry, 2014
    DOI: 10.1038/nchem.1896
  3. R. Spezia, Y. Jeanvoine, C. Beuchat, L. Gagliardi and R. Vuilleumier, Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis, Physical Chemistry Chemical Physics, 2014, 16 pp 5824.
    DOI: 10.1039/c3cp54958e
  4. S. J. Tereniak, R. K. Carlson, L. J. Clouston, V. G. Young, Jr., E. Bill, R. Maurice, Y.-S.Cheng, H. J. Kime L. Gagliardi, C. C Lu, Role of the Metal in the Bonding and Properties of Bimetallic Complexes Involving Manganese, Iron, and Cobalt, Journal of the American Chemical Society, 2014,136 (5), pp 1842-1855
    DOI: 10.1021/ja409016w
  5. K. Lee, W. Isley III, A. Dzubak, P. Verma, S. Stoneburner, L.-C. Lin, J. Howe, E. Bloch, D. Reed, M. Hudson, C. Brown, J. Long, J. Neaton, B. Smit, C. Cramer, D. Truhlar, L. Gagliardi, Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4, Journal of the American Chemical Society, 2014, 136 (2) pp 698-704.
    DOI: 10.1021/ja4102979

 

 

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