Interactions of Model Biomolecules. Benchmark CC Calculations within MOLCAS

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Interactions of Model Biomolecules. Benchmark CC Calculations within MOLCAS

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Interactions of Model Biomolecules. Benchmark CC Calculations within MOLCAS

Popis výsledku anglicky

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

Druh

D - Stať ve sborníku

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

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

—

Počet stran výsledku

4

Strana od-do

178-181

Název nakladatele

AIP Publishing

Místo vydání

Melville

Místo konání akce

Psalidi

Datum konání akce

3. 10. 2010

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

000354845400020