Many-Body Energy Decomposition with Basis Set Superposition Error Corrections

2017 ◽  
Vol 13 (5) ◽  
pp. 1883-1886 ◽  
Author(s):  
István Mayer ◽  
Imre Bakó
Keyword(s):  
Basis Set ◽  
Energy Decomposition ◽  
Many Body ◽  
Basis Set Superposition Error ◽  
Error Corrections ◽  
Body Energy

Understanding the Many-Body Basis Set Superposition Error: Beyond Boys and Bernardi

2018 ◽  
Vol 14 (5) ◽  
pp. 2386-2400 ◽  
Author(s):  
Ryan M. Richard ◽  
Brandon W. Bakr ◽  
C. David Sherrill
Keyword(s):  
Basis Set ◽  
Many Body ◽  
Basis Set Superposition Error ◽  
The Many

Microsolvation of CH+ in helium: An ab initio study

2016 ◽  
Vol 15 (02) ◽  
pp. 1650018
Author(s):  
Mohammad Solimannejad ◽  
Behnia Sadat Mirhoseini ◽  
Mehdi D. Esrafili
Keyword(s):  
Ab Initio ◽  
Decomposition Analysis ◽  
Zero Point ◽  
Basis Set ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Point Energy ◽  
Basis Set Superposition Error ◽  
Polarization Effects ◽  
Stabilization Energies

In the present study, microsolvation and interaction of the CH[Formula: see text] cation with He[Formula: see text] clusters are investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ levels. Stabilization energies of the studied complexes including basis set superposition error (BSSE) and zero point energy (ZPE) corrections are in the range of [Formula: see text][Formula: see text]kJ/mol and [Formula: see text][Formula: see text]kJ/mol. A good linear correlation is found between the stabilization energy and stretching frequency shift ([Formula: see text]) in the studied complexes. According to energy decomposition analysis, it is found that polarization effects are the major source of the attraction in these complexes.

scholarly journals Many-body energy decomposition of hydrogen-bonded glycine clusters in gas-phase

2010 ◽  
Vol 491 (1-3) ◽  
pp. 86-90 ◽  
Author(s):  
Puspitapallab Chaudhuri ◽  
Sylvio Canuto
Keyword(s):  
Gas Phase ◽  
Energy Decomposition ◽  
Many Body ◽  
Body Energy ◽  
Hydrogen Bonded

ELECTRON TOPOLOGICAL AND ENERGETIC STUDY OF THE INTERMOLECULAR HALOGEN BONDING INTERACTIONS IN COMPLEXES H2O ⋯ M (M = F2, ClF, ANDCF4)

2009 ◽  
Vol 08 (04) ◽  
pp. 615-629 ◽  
Author(s):  
HAI-BEI LI ◽  
YU BIN BAI ◽  
SHAN XI TIAN ◽  
JINLONG YANG
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Strength ◽  
Halogen Bonding ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Error Corrections ◽  
Bond Stretching ◽  
High Level ◽  
Induction Energy ◽  
Good Agreement

The halogen bonding complexes H 2 O ⋯ M ( M = F 2, ClF , and CF 4) in comparison with the hydrogen bonding H 2 O ⋯ HF complex are studied by high-level ab initio calculations and electron topological atoms-in-molecules (AIM) analyses. The basis set superposition error corrections are important to predict if the structures are in good agreement with the experimental results. Both the CCSD(T)/aug-cc-pVTZ calculations and the AIM analyses indicate a interaction strength order: H 2 O ⋯ HF > H 2 O ⋯ ClF ⋯ H 2 O ⋯ F 2 ⋯ H 2 O ⋯ CF 4, with the interaction energies –7.91, –4.16, –1.11, and –1.05 kcal/mol, respectively. The symmetry-adapted perturbation theory analyses have been carried out towards understanding of the nature of the halogen bonding interactions in the complexes H 2 O ⋯ M ( M = F 2, ClF , and CF 4), where the exchange energies are the predominant repulsive components. For the complexes involving polar monomers, the hydrogen bonding H 2 O ⋯ HF and the halogen bonding H 2 O ⋯ ClF , the largest attractive contributions are the electrostatic energies. However, in H 2 O ⋯ F 2 and H 2 O ⋯ CF 4, the attractive dispersion energies become more important, and the induction energy in the former complex is a little higher than that in the latter. In contrary to the red-shifts of H – F , Cl – F , and F – F bond stretching vibrational frequencies in the complexes H 2 O ⋯ M ( M = HF , ClF , and F 2), the blue-shifts are predicted for C – F bonds neighboring water in H 2 O ⋯ CF 4.

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