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Title: Interactions of model biomolecules. Benchmark CC calculations within MOLCAS

We present results using the OVOS approach (Optimized Virtual Orbitals Space) aimed at enhancing the effectiveness of the Coupled Cluster calculations. This approach allows to reduce the total computer time required for large-scale CCSD(T) calculations about ten times when the original full virtual space is reduced to about 50% of its original size without affecting the accuracy. The method is implemented in the MOLCAS computer program. When combined with the Cholesky decomposition of the two-electron integrals and suitable parallelization it allows calculations which were formerly prohibitively too demanding. We focused ourselves to accurate calculations of the hydrogen bonded and the stacking interactions of the model biomolecules. Interaction energies of the formaldehyde, formamide, benzene, and uracil dimers and the three-body contributions in the cytosine – guanine tetramer are presented. Other applications, as the electron affinity of the uracil affected by solvation are also shortly mentioned.
Authors:
 [1] ; ; ;  [2] ;  [3]
  1. Slovak University of Technology in Bratislava, Faculty of Materials Science and Technology in Trnava, Institute of Materials Science, Bottova 25, SK-917 24 Trnava, Slovakia and Department of Physical and Theoretical Chemistry, Faculty of Natural Scie (Slovakia)
  2. Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynská dolina, SK-842 15 Bratislava (Slovakia)
  3. Institute of Organic Chemistry and Biochemistry and Center for Complex Molecular Systems and biomolecules, Academy of Sciences of the Czech Republic, Prague (Czech Republic)
Publication Date:
OSTI Identifier:
22390880
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1642; Journal Issue: 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; AFFINITY; BENCHMARKS; BENZENE; CALCULATION METHODS; COMPUTER CODES; CYTOSINE; DIMERS; ELECTRONS; FORMALDEHYDE; FORMAMIDE; GUANINE; HYDROGEN; MOLECULES; SOLVATION; THREE-BODY PROBLEM; URACILS