PMID- 35766331
OWN - NLM
STAT- MEDLINE
DCOM- 20220715
LR  - 20220715
IS  - 1520-5215 (Electronic)
IS  - 1089-5639 (Linking)
VI  - 126
IP  - 27
DP  - 2022 Jul 14
TI  - Coupled Cluster Benchmarking of Large Noncovalent Complexes in L7 and S12L as 
      Well as the C(60) Dimer, DNA-Ellipticine, and HIV-Indinavir.
PG  - 4326-4341
LID - 10.1021/acs.jpca.2c01421 [doi]
AB  - In this work, we report the benchmark binding energies of the seven complexes 
      within the L7 data set, six host-guest complexes from the S12L data set, a C(60) 
      dimer, the DNA-ellipticine intercalation complex, and the largest system of the 
      study, the HIV-indinavir system, which contained 343 atoms or 139 heavy atoms. 
      The high-quality values reported were obtained via a focal point method that 
      relies on the canonical form of second-order Moller-Plesset theory and the 
      domain-based local pair natural orbital scheme for the coupled cluster with 
      single double and perturbative triple excitations [DLPNO-CCSD(T)] extrapolated to 
      the complete basis set (CBS) limit. The results in this work not only corroborate 
      but also improve upon some previous benchmark values for large noncovalent 
      complexes albeit at a relatively steep cost. Although local CCSD(T) and the 
      largely successful fixed-node diffusion Monte Carlo (FN-DMC) have been shown to 
      generally agree for small- to medium-size systems, a discrepancy in their 
      reported binding energy values arises for large complexes, where the magnitude of 
      the disagreement is a definite cause for concern. For example, the largest 
      deviation in the L7 data set was 2.8 kcal/mol ( approximately 10%) on the low end in C3GC. Such 
      a deviation only grows worse in the S12L set, which showed a difference of up to 
      10.4 kcal/mol ( approximately 25%) by a conservative estimation in buckycatcher-C(60). The 
      DNA-ellipticine complex also generated a disagreement of 4.4 kcal/mol ( approximately 10%) 
      between both state-of-the-art methods. The disagreement between local CCSD(T) and 
      FN-DMC in large noncovalent complexes shows that it is urgently needed to have 
      the canonical CCSD(T), the Monte Carlo CCSD(T), or the full configuration 
      interaction quantum Monte Carlo approaches available to large systems on the 
      hundred-atom scale to solve this dilemma. In addition, the performances of 
      cheaper popular computational methods were assessed for the studied complexes 
      with respect to DLPNO-CCSD(T)/CBS. r(2)SCAN-3c, B97M-V, and PBE0+D4 work well in 
      large noncovalent complexes in this work, and GFN2-xTB performs well in pi-pi 
      stacking complexes. B97M-V is the most reliable computationally efficient 
      approach to predicting noncovalent interactions for large complexes, being the 
      only one to have binding errors within the so-called 1 kcal/mol "chemical 
      accuracy". The benchmark interaction energies of these host-guest complexes, 
      molecular materials, and biological systems with electronic and medicinal 
      implications provide crucial reference data for the improvement of current and 
      future lower-cost methods.
FAU - Villot, Corentin
AU  - Villot C
AD  - Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 
      23284 United States.
FAU - Ballesteros, Francisco
AU  - Ballesteros F
AUID- ORCID: 0000-0003-2573-2307
AD  - Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 
      23284 United States.
FAU - Wang, Danyang
AU  - Wang D
AD  - Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 
      23284 United States.
FAU - Lao, Ka Un
AU  - Lao KU
AUID- ORCID: 0000-0002-3993-536X
AD  - Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 
      23284 United States.
LA  - eng
PT  - Journal Article
DEP - 20220629
PL  - United States
TA  - J Phys Chem A
JT  - The journal of physical chemistry. A
JID - 9890903
RN  - 0 (Ellipticines)
RN  - 5W6YA9PKKH (Indinavir)
RN  - 9007-49-2 (DNA)
SB  - IM
MH  - Benchmarking
MH  - DNA
MH  - *Ellipticines
MH  - *HIV Infections
MH  - Humans
MH  - Indinavir
MH  - Quantum Theory
EDAT- 2022/06/30 06:00
MHDA- 2022/07/16 06:00
CRDT- 2022/06/29 07:23
PHST- 2022/06/30 06:00 [pubmed]
PHST- 2022/07/16 06:00 [medline]
PHST- 2022/06/29 07:23 [entrez]
AID - 10.1021/acs.jpca.2c01421 [doi]
PST - ppublish
SO  - J Phys Chem A. 2022 Jul 14;126(27):4326-4341. doi: 10.1021/acs.jpca.2c01421. Epub 
      2022 Jun 29.