|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM342306715 |
| 003 |
DE-627 |
| 005 |
20231226013810.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231226s2022 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.26892
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n1140.xml
|
| 035 |
|
|
|a (DE-627)NLM342306715
|
| 035 |
|
|
|a (NLM)35709311
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Chan, Bun
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Assessment of DLPNO-CCSD(T)-F12 and its use for the formulation of the low-cost and reliable L-W1X composite method
|
| 264 |
|
1 |
|c 2022
|
| 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 28.06.2022
|
| 500 |
|
|
|a Date Revised 07.09.2022
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status MEDLINE
|
| 520 |
|
|
|a © 2022 Wiley Periodicals LLC.
|
| 520 |
|
|
|a In the present study, we have investigated the performance of RIJCOSX DLPNO-CCSD(T)-F12 methods for a wide range of systems. Calculations with a high-accuracy option ["DefGrid3 RIJCOSX DLPNO-CCSD(T1 )-F12"] extrapolated to the complete-basis-set limit using the maug-cc-pV[D+d,T+d]Z basis sets provides fairly good agreements with the canonical CCSD(T)/CBS reference for a diverse set of thermochemical and kinetic properties [with mean absolute deviations (MADs) of ~1-2 kJ mol-1 except for atomization energies]. On the other hand, the low-cost "RIJCOSX DLPNO-CCSD(T)-F12D" option leads to substantial deviations for certain properties, notably atomization energies (MADs of up to tens of kJ mol-1 ). With the high-accuracy CBS approach, we have formulated the L-W1X method, which further includes a low-cost core-valence plus scalar-relativistic term. It shows generally good accuracy. For improved accuracies in specific cases, we advise replacing maug-cc-pV(n+d)Z with jun-cc-pV(n+d)Z for the calculation of electron affinities, and using well-constructed isodesmic-type reactions to obtain atomization energies. For medium-sized systems, DefGrid3 RIJCOSX DLPNO-CCSD(T1 )-F12 calculations are several times faster than the corresponding canonical computation; the use of the local approximations (RIJCOSX and DLPNO) leads to a better scaling than that for the canonical calculation (from ~6-7 down to ~2-4 for our test systems). Thus, the DefGrid3 RIJCOSX DLPNO-CCSD(T1 )-F12 method, and the L-W1X protocol that based on it, represent a useful means for obtaining accurate thermochemical quantities for larger systems
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Research Support, Non-U.S. Gov't
|
| 650 |
|
4 |
|a DLPNO-CCSD(T)-F12
|
| 650 |
|
4 |
|a W1X composite protocol
|
| 650 |
|
4 |
|a thermochemistry
|
| 700 |
1 |
|
|a Karton, Amir
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 43(2022), 21 vom: 05. Aug., Seite 1394-1402
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:43
|g year:2022
|g number:21
|g day:05
|g month:08
|g pages:1394-1402
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.26892
|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 43
|j 2022
|e 21
|b 05
|c 08
|h 1394-1402
|