Interactions of Model Biomolecules. Benchmark CC Calculations within MOLCAS
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F15%3A00455141" target="_blank" >RIV/61388963:_____/15:00455141 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4906645" target="_blank" >http://dx.doi.org/10.1063/1.4906645</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4906645" target="_blank" >10.1063/1.4906645</a>
Alternative languages
Result language
angličtina
Original language name
Interactions of Model Biomolecules. Benchmark CC Calculations within MOLCAS
Original language description
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 sho
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010 (ICCMSE-2010)
ISBN
978-0-7354-1282-8
ISSN
0094-243X
e-ISSN
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Number of pages
4
Pages from-to
178-181
Publisher name
AIP Publishing
Place of publication
Melville
Event location
Psalidi
Event date
Oct 3, 2010
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
000354845400020