The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum

2017 ◽  
Vol 19 (22) ◽  
pp. 14478-14485 ◽  
Author(s):  
Simone Salustro ◽  
Giuseppe Sansone ◽  
Claudio M. Zicovich-Wilson ◽  
Yves Noël ◽  
Lorenzo Maschio ◽  
...  
Keyword(s):  
Infrared Spectrum ◽  
Mechanical Characterization ◽  
Basis Set ◽  
Quantum Mechanical ◽  
Gaussian Type ◽  
Hybrid Functionals

The A-center in diamond, which consists of two nitrogen atoms substituting two neighboring carbon atoms, has been investigated at the quantum mechanical level using an all-electron Gaussian type basis set, hybrid functionals and the periodic supercell approach.

scholarly journals The NV−....N+ charged pair in Diamond: a Quantum-Mechanical investigation

2021 ◽  
Author(s):  
Anna Maria Ferrari ◽  
Khaled E. El-Kelany ◽  
Francesco Silvio Gentile ◽  
Maddalena D'Amore ◽  
Roberto Dovesi
Keyword(s):  
Basis Set ◽  
Quantum Mechanical ◽  
Gaussian Type ◽  
B3lyp Functional ◽  
Mechanical Investigation ◽  
Crystal Code ◽  
Charged Pair

The NV−....N+ charged pair in diamond has been investigated by using a Gaussian-type basis set, the B3LYP functional, the supercell scheme and the CRYSTAL code. It turns out that: i)...

Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

2019 ◽  
Author(s):  
Mark Iron ◽  
Trevor Janes
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Computational Cost ◽  
Basis Set ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Barrier Heights ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Hybrid Functionals

A new database of transition metal reaction barrier heights – MOBH35 – is presented. Benchmark energies (forward and reverse barriers and reaction energy) are calculated using DLPNO-CCSD(T) extrapolated to the complete basis set limit using a Weizmann1-like scheme. Using these benchmark energies, the performance of a wide selection of density functional theory (DFT) exchange–correlation functionals, including the latest from the Truhlar and Head-Gordon groups, is evaluated. It was found, using the def2-TZVPP basis set, that the ωB97M-V (MAD 1.8 kcal/mol), ωB97X-V (MAD 2.1 kcal/mol) and SCAN0 (MAD 2.1 kcal/mol) hybrid functionals are recommended. The double-hybrid functionals PWPB95 (MAD 1.6 kcal/mol) and B2K-PLYP (MAD 1.8 kcal/mol) did perform slightly better but this has to be balanced by their increased computational cost.

The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin

2012 ◽  
Vol 33 (29) ◽  
pp. 2292-2302 ◽  
Author(s):  
Diego Paschoal ◽  
Bruna L. Marcial ◽  
Juliana Fedoce Lopes ◽  
Wagner B. De Almeida ◽  
Hélio F. Dos Santos
Keyword(s):  
Basis Set ◽  
Quantum Mechanical ◽  
Mechanical Theory ◽  
Quantum Mechanical Theory

scholarly journals Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids

2010 ◽  
Vol 133 (3) ◽  
pp. 034111 ◽  
Author(s):  
Fernando D. Vila ◽  
David A. Strubbe ◽  
Yoshinari Takimoto ◽  
Xavier Andrade ◽  
Angel Rubio ◽  
...  
Keyword(s):  
Real Space ◽  
Basis Set ◽  
Basis Sets ◽  
Gaussian Type
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