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A combined effective fragment potential–fragment molecular orbital method. I. The energy expression and initial applications
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10.1063/1.3156313
/content/aip/journal/jcp/131/2/10.1063/1.3156313
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/2/10.1063/1.3156313

Figures

Image of FIG. 1.
FIG. 1.

Errors in the FMO/EFP total energies of the 16 QM/496 EFP water cluster (dotted lines: black), the 24 QM/488 EFP water cluster (no lines: blue), the 32 QM/480 EFP water cluster (dashed lines: green), and the 64 QM/448 EFP water cluster (solid lines: red) relative to the corresponding conventional QM/EFP total energies as a function of the values (2.0, 2.5, 3.0, 5.0, and 10.0) with the basis sets (a) STO-3G, (b) 6–31G, and (c) aug-cc-pVDZ. Each line is described with the combination of either one of the RHF (diamond), B3LYP (square), and MP2 (triangle) levels of theory.

Image of FIG. 2.
FIG. 2.

Geometry of glycine tetramer capped with methyl and hydrogen immersed in 58 water molecules optimized at the RHF/cc-pVDZ level of FMO/EFP theory .

Image of FIG. 3.
FIG. 3.

Geometry of chignolin (a residue per fragment) in the 157 water molecules optimized at the level of FMO/EFP with [colored by chemical elements as thin gray (H), thick gray (C), blue (N), and red (O)].

Image of FIG. 4.
FIG. 4.

Geometry of phenol in eight water molecules [colored by chemical elements as thin gray (H), thick gray (C) and red (O)].

Tables

Generic image for table
Table I.

Errors (kJ/mol) of the FMO/EFP energy relative to the conventional QM/EFP energy of the 512-water clusters as a function of values with several basis sets.

Generic image for table
Table II.

Errors (kJ/mol) of the FMO/EFP energy relative to the conventional QM/EFP energy of the 512- water clusters as a function of values with aug-cc-pVDZ in the left side columns. For comparison, FMO with no EFP values are also given.

Generic image for table
Table III.

Errors (kJ/mol) of the FMO/EFP energy of the glycine tetramer capped with methyl and hydrogen in 58 water molecules relative to the conventional QM/EFP energy, and FMO-EFP interactions at the RHF, B3LYP, and MP2 levels of theory with .

Generic image for table
Table IV.

Errors (kJ/mol) of the FMO/EFP energy of hydrated chignolin relative to the conventional QM/EFP energy at the RHF, B3LYP, and levels of theory. The notation “5 frgs” and “10 frgs” means chignolin is cut into 5 fragments and 10 fragments, respectively. The threshold values were and in FMO3 and and in FMO2.

Generic image for table
Table V.

Comparison of EFP vs ab initio treatment of solvent: The interaction energies, in kJ/mol.

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/content/aip/journal/jcp/131/2/10.1063/1.3156313
2009-07-08
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A combined effective fragment potential–fragment molecular orbital method. I. The energy expression and initial applications
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/2/10.1063/1.3156313
10.1063/1.3156313
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