|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM340428864 |
| 003 |
DE-627 |
| 005 |
20231226005217.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231226s2023 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.26881
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n1134.xml
|
| 035 |
|
|
|a (DE-627)NLM340428864
|
| 035 |
|
|
|a (NLM)35514315
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Khire, Subodh S
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2-body approach
|
| 264 |
|
1 |
|c 2023
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 30.12.2022
|
| 500 |
|
|
|a Date Revised 03.01.2023
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2022 Wiley Periodicals LLC.
|
| 520 |
|
|
|a This work reports the development and testing of an automated algorithm for estimating the energies of weakly bound molecular clusters employing correlated theory. Firstly, the monomers and dimers of (homo/hetero) clusters are identified, and the sum of one-body and two-body contributions to correlation energy is calculated. The addition of this contribution to the Hartree-Fock full calculation (FC) energies provides a good estimate of the total energies at Møller-Plesset second-order perturbation theory (MP2)/coupled-cluster method with singles and doubles (CCSD) (T)-level theory using augmented Dunning basis sets. The estimated energies for several test clusters show an excellent agreement with their FC counterparts, with a substantial wall-clock time saving employing off-the-shelf hardware. Furthermore, the complete basis set (CBS) limit for MP2 energy computed using the two-body approach also agrees with its CBS energy with its FC counterpart
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Hartree-Fock theory
|
| 650 |
|
4 |
|a Møller-Plesset second-order perturbation theory
|
| 650 |
|
4 |
|a complete basis-set limit
|
| 650 |
|
4 |
|a correlated methods
|
| 650 |
|
4 |
|a coupled cluster with singles and doubles with perturbative triples
|
| 650 |
|
4 |
|a many-body interaction energy
|
| 700 |
1 |
|
|a Gadre, Shridhar R
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 3 vom: 30. Jan., Seite 261-267
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:44
|g year:2023
|g number:3
|g day:30
|g month:01
|g pages:261-267
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.26881
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 44
|j 2023
|e 3
|b 30
|c 01
|h 261-267
|