Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions

Physical Chemistry Chemical Physics : PCCP
Michal PitonákPavel Hobza

Abstract

The same- and opposite-spin scaling parameters for the SCS-CCSD method were reparametrized on the basis of benchmark CCSD(T)/CBS set interaction energies from the S22 set. New parameters were close to the original ones but swap between the different spin components, being 1.11 for the opposite- and 1.28 for the same-spin component. The RMSD, and especially, the largest error for the S22 were significantly reduced in comparison with the original parametrization. These statistical factors were only slightly worse when the S22x5 test set, containing not only the equilibrium but also the non-equilibrium geometries, was used. This new method, named the SCS(MI)-CCSD ("MI" stands for "Molecular Interactions") can thus be recommended for highly accurate calculations of interaction energies of various noncovalent interaction types, for which the CCSD(T)/CBS calculations are impractical.

References

Oct 16, 2007·The Journal of Chemical Physics·Slawomir M Cybulski, Marion L Lytle
Dec 31, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Michal PitonákPavel Hobza
Apr 22, 2010·The Journal of Chemical Physics·Tait TakataniC David Sherrill
Jan 12, 2010·Journal of Chemical Theory and Computation·Michal Pitoňák, Andreas Heßelmann
Jan 1, 2007·Journal of Chemical Theory and Computation·J Grant Hill, James A Platts
May 1, 2005·Journal of Chemical Theory and Computation·Yan Zhao, Donald G Truhlar

❮ Previous
Next ❯

Citations

Apr 6, 2012·The Journal of Physical Chemistry. a·Kevin E RileyJ Grant Hill
Oct 26, 2011·Physical Chemistry Chemical Physics : PCCP·Kevin E RileyPavel Hobza
Feb 11, 2012·Physical Chemistry Chemical Physics : PCCP·Shuhao WenGregory J O Beran
Jun 21, 2013·The Journal of Chemical Physics·Yuanhang HuangGregory J O Beran
Feb 4, 2016·Chemical Reviews·Michal H Kolář, Pavel Hobza
Mar 10, 2016·Chemical Reviews·Patrick TrouillasOlivier Dangles
Jul 22, 2014·Angewandte Chemie·Iker LeónJosé A Fernández
Sep 2, 2015·Physical Chemistry Chemical Physics : PCCP·Martin PykalMichal Otyepka
Jun 12, 2018·Chemistry : a European Journal·Iker LeónJosé A Fernández
Dec 5, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Matthias SchmiesOtto Dopfer
Oct 5, 2018·Angewandte Chemie·Cristóbal PérezJosé A Fernández
Jan 15, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Robert SedlakPavel Hobza
Nov 25, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Lars GoerigkStefan Grimme
Apr 4, 2021·The Journal of Chemical Physics·Amir Karton, Jan M L Martin
Sep 13, 2011·Journal of Chemical Theory and Computation·Edward G HohensteinC David Sherrill
Aug 13, 2011·Journal of Chemical Theory and Computation·Jan RezáčPavel Hobza
Jan 8, 2013·Journal of Chemical Theory and Computation·James A PlattsPavel Hobza
Aug 14, 2012·Journal of Chemical Theory and Computation·Shuhao Wen, Gregory J O Beran
Nov 18, 2015·Journal of Chemical Theory and Computation·Jan ŘezáčGregory J O Beran
Apr 9, 2013·Journal of Chemical Theory and Computation·Sebastian Kozuch, Jan M L Martin
Nov 21, 2015·Journal of Chemical Theory and Computation·Daniel R Nascimento, A Eugene DePrince
Nov 13, 2012·Journal of Chemical Theory and Computation·Jan ŘezáčPavel Hobza
Mar 5, 2013·The Journal of Physical Chemistry. a·Jan M L Martin
Dec 18, 2013·The Journal of Physical Chemistry. a·Sebastian KozuchJan M L Martin
Jul 25, 2018·Journal of Chemical Theory and Computation·Szymon Śmiga, Ireneusz Grabowski
Jan 22, 2020·The Journal of Physical Chemistry. a·Javier Garcia, Krzysztof Szalewicz

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.