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The orbital-specific-virtual local coupled cluster singles and doubles method
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10.1063/1.3696963
/content/aip/journal/jcp/136/14/10.1063/1.3696963
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/14/10.1063/1.3696963

Figures

Image of FIG. 1.
FIG. 1.

Fraction of the OSV-LCCSD and OSV-LCCSD + ΔMP2 correlation energies relative to the CCSD value as a function of the average domain size for pyrazole (basis aVTZ, see text). No pair approximations are applied.

Image of FIG. 2.
FIG. 2.

The PHBH reaction.

Image of FIG. 3.
FIG. 3.

The G-C dimer structures: Watson-Crick (left) and Stacked (right).

Tables

Generic image for table
Table I.

Average pair domain sizes AVD (including redundant functions), correlation energies (in E h ), computation times (in min), and file sizes (in GB) for various molecules and domain selection thresholds. The percentage of correlation energy relative to the canonical CCSD value is given in parenthesis. All pairs are included in the LCCSD. Basis set: hydrogen atoms cc-pVTZ, other atoms aug-cc-pVTZ. Calculations were carried out on a single core Xeon X5690 @ 3.47 GHz. Timings for the complete LCCSD calculations (including integral evaluation and transformations, 10 iterations).

Generic image for table
Table II.

Average pair domain sizes AVD (including redundant functions), correlation energies (in E h ), computation times (in min), and file sizes (in GB) for various molecules. The percentage of correlation energy relative to the canonical CCSD value is given in parenthesis. Pairs are classified using wck=321 (see text). Basis set: hydrogen atoms cc-pVTZ, other atoms aug-cc-pVTZ. Calculations were carried out on a single core Xeon X5690 @ 3.47 GHz. Timings for the complete LCCSD calculations (including integral evaluation and transformations, 10 iterations).

Generic image for table
Table III.

Comparison of OSV and PAO correlation energies relative to the canonical CCSD correlation energy for linear polyglycine chains (in percent). The pair selection thresholds w ck (see text) are varied. The aVTZ basis set has been used. Average domain size (AVD) includes redundant functions.

Generic image for table
Table IV.

Comparison of OSV and PAO computational resources for linear polyglycine chains. CPU times are user times, disk space is the total disk space used by the calculations. The pair selection thresholds w ck (see text) are varied. The aVTZ basis set has been used. N AO is the number of basis functions (CGTOs), N el is the number of correlated electrons.

Generic image for table
Table V.

Average pair domain sizes AVD,a correlation energies (in E h ), computation times (in min), and file sizes (in GB) for various domain selection thresholds for penicillin, using the TZVPP basis set and wck = 321. The relative contribution of the MP2 correction (in percent) is given in parenthesis. Calculations were carried out on a single core Xeon X5690 @ 3.47 GHz. Timings for the complete LCCSD calculations (including integral evaluation and transformations, 11 iterations)

Generic image for table
Table VI.

Maximum (MAX) and root mean square (RMS) errors of PAO-LCCSD and OSV-LCCSD calculations (in kJ mol−1) relative to canonical CCSD values for the 52 reactions of Ref. 46 for different values of the domain selection threshold THR. The VTZ-F12 basis set has been used. ΔMP2=MP2−LMP2 is a correction for domain errors. The LMP2 values are computed with the same domains as the corresponding LCCSD values.

Generic image for table
Table VII.

Maximum (MAX) and root mean square (RMS) errors of PAO-LCCSD and OSV-LCCSD calculations relative to canonical CCSD/CBS valuesa for the 52 reactions of Ref. 46 for different values of the domain selection threshold THR. The VTZ-F12 basis set has been used. ΔMP2=MP2/CBS−LMP2 is a correction for both basis set and domain errors. The LMP2 values are computed with the same domains as the corresponding LCCSD values.

Generic image for table
Table VIII.

OSV-LMP2 and OSV-LCCSD barrier heights for PHBH, using the aVTZ basis set and two different localization methods. The energy difference contains the MM contribution of −2.8 kcal mol−1 (see text). The Hartree-Fock value is 38.74 kcal mol−1. The structures correspond to snapshopt 3 in Ref. 71.

Generic image for table
Table IX.

Counterpoise-corrected LCCSD/aVTZ interaction energies in (kcal mol−1) for G-C base pairs. The BSSE estimate according to the CP correction is given in parenthesis. The appended letters (W), (C), and (S) specify the treatment of the intermolecular pairs (see text). Note that the CP correction is identical for (W), (C), and (S).

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/content/aip/journal/jcp/136/14/10.1063/1.3696963
2012-04-10
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The orbital-specific-virtual local coupled cluster singles and doubles method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/14/10.1063/1.3696963
10.1063/1.3696963
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