1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Linear-scaling symmetry-adapted perturbation theory with scaled dispersion
Rent:
Rent this article for
USD
10.1063/1.4827297
/content/aip/journal/jcp/139/18/10.1063/1.4827297
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/18/10.1063/1.4827297

Figures

Image of FIG. 1.
FIG. 1.

CPU times for sd-SAPT0 calculations on DNA systems with the 6-31G** basis. The calculation times for the SCF calculations on the monomers, the non-dispersive terms (Eq. (2) ) as well as for the dispersion term (Eq. (5) ) are given.

Tables

Generic image for table
Table I.

Optimized values of the scaling factor for the dispersion term and the corresponding root-mean-square deviation (RMSD) from the reference values in kcal/mol for the S22 training set.

Generic image for table
Table II.

Root-mean-square deviation (RMSD), mean absolute deviation (MAD), and maximum deviation (MAX) from the reference results for the S66 test set in kcal/mol.

Generic image for table
Table III.

Root-mean-square deviation (RMSD), mean absolute deviation (MAD), and maximum deviation (MAX) from the reference results for the S66x8 test set in kcal/mol. The RMSD values of the MP2 and SCS(MI)-MP2 CBS results are taken from Ref. 47 .

Generic image for table
Table IV.

Interaction energies ΔE and errors compared to the protein-ligand interaction test set of Antony 50 Only those systems are listed for which reference values are available (see the supplementary material 51 for the full table). The basis set used for sd-SAPT0 is 6-31G**, while the RI-MP2 and SCS(MI)-MP2 results both use the much larger cc-pVTZ basis in the RI-approximation and include counterpoise correction.

Generic image for table
Table V.

CPU times in hours for sd-SAPT0 calculations on two cellulose systems with the 6-31G** basis. The interaction between a small 2-unit fragment of one strain and either a 12 or 20 unit fragment of an adjacent strain is calculated and compared. The number of electrons and atoms is given for the large fragment. Timings for the SCF calculations on the monomers, the non-dispersive SAPT terms (Eq. (2) ), and the dispersion contribution (Eq. (5) ) as well as the scaling with respect to the number of electrons are given. The 2-unit cellulose block is located abreast of one end of the adjacent fragment, so that the computational cost for the sd-SAPT0 calculation scales sublinear with the size of the larger fragment. The SCF calculation of the larger fragment scales linear with its size, while the SCF time for the 2-unit fragment increases due to the increasing size of the dimer-centered basis.

Generic image for table
Table VI.

CPU times in hours for sd-SAPT0 calculations on the repair enzyme MutM in complex with an 8oxoG lesion. The basis set is 6-31G**. The number of electrons and atoms is given for the enzyme cutout. Timings for the SCF calculations on the monomers, the non-dispersive SAPT terms (Eq. (2) ), and the dispersion contribution (Eq. (5) ) as well as the scaling with respect to the number of electrons are given. The increasing cost for the SCF calculation of the 8-oxoG lesion is due to the increasing size of the dimer-centered basis.

Loading

Article metrics loading...

/content/aip/journal/jcp/139/18/10.1063/1.4827297
2013-11-11
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Linear-scaling symmetry-adapted perturbation theory with scaled dispersion
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/18/10.1063/1.4827297
10.1063/1.4827297
SEARCH_EXPAND_ITEM