Complete spin contamination-free MP2 method

2017 ◽  
Vol 669 ◽  
pp. 224-229 ◽  
Author(s):  
Manami Nishida ◽  
Fang-Han Lim ◽  
Yuta Hori ◽  
Tomonori Ida ◽  
Motohiro Mizuno
Keyword(s):  
Spin Contamination ◽  
Mp2 Method

Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme

2021 ◽  
Vol 765 ◽  
pp. 138291
Author(s):  
Kohei Tada ◽  
Shusuke Yamanaka ◽  
Takashi Kawakami ◽  
Yasutaka Kitagawa ◽  
Mitsutaka Okumura ◽  
...  
Keyword(s):  
Plane Wave ◽  
Spin Projection ◽  
Solid Materials ◽  
Spin Contamination ◽  
Projection Scheme

Spin Contamination in Inorganic Chemistry Calculations

2009 ◽  
Author(s):  
Jason L. Sonnenberg ◽  
H. Bernhard Schlegel ◽  
Hrant P. Hratchian
Keyword(s):  
Inorganic Chemistry ◽  
Spin Contamination

scholarly journals Analytic gradients for the combinedsr-DFT/lr-MP2 method: application to weakly bound systems

2010 ◽  
Vol 108 (24) ◽  
pp. 3373-3382 ◽  
Author(s):  
Sylvain Chabbal ◽  
Hermann Stoll ◽  
Hans-Joachim Werner ◽  
Thierry Leininger
Keyword(s):  
Weakly Bound ◽  
Mp2 Method

Effects of Polarization Function on the Spin Contamination and Distribution in β'- Me4P[Pd(dmit)2]2

2019 ◽  
Vol 966 ◽  
pp. 494-500
Author(s):  
Siti Nur Afifi Ahmad ◽  
Shukri Sulaiman ◽  
Lee Sin Ang ◽  
Isao Watanabe
Keyword(s):  
Electron Spin ◽  
Basis Sets ◽  
Cluster Method ◽  
Inhomogeneous Distribution ◽  
Doublet State ◽  
Polarization Function ◽  
Spin Contamination ◽  
The Difference ◽  
The One ◽  
Spin Densities

The effects of polarization function on the spin contamination and distribution in β'-Me4P[Pd(dmit)2]2 were studied using the DFT cluster method. Two basis sets, SV and SVP were considered in the calculations, where B3LYP functional was employed in the doublet state of the one-fragment and dimer clusters. The values of <S2> before annihilation for both SV and SVP basis sets are excellent and very close to the perfect theoretical eigenvalue of 0.75. The values of the spin densities at thiolate and thione calculated using SVP were found to be smaller than the ones using SV. The difference, however, is less than eight percent. In contrast, the difference in the spin density at Pd atoms in both monomers is significantly larger for the SVP, being about 21%. The inclusion of polarization function resulted in the shifting of electron density from the sulfur atoms to the central Pd atoms. The calculated spin densities revealed the inhomogeneous distribution of the electron spin in the dimer that leads to the existence of electron-rich and electron-poor regions.

Anomalous description of the anharmonicity of bending motions of carbon–carbon double bonded molecules with the MP2 method: ethylene as a case study

2018 ◽  
Vol 20 (43) ◽  
pp. 27329-27341 ◽  
Author(s):  
Lalitha Ravichandran ◽  
Subrata Banik
Keyword(s):  
Mp2 Method ◽  
Bending Modes

In this work, we report anomalous descriptions of bending modes of the smallest carbon–carbon double bonded molecule ethylene with the MP2 method.

Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method

CrystEngComm ◽  
2010 ◽  
Vol 12 (8) ◽  
pp. 2429 ◽  
Author(s):  
Lorenzo Maschio ◽  
Denis Usvyat ◽  
Bartolomeo Civalleri
Keyword(s):  
Ab Initio ◽  
Van Der Waals ◽  
Molecular Crystals ◽  
Ab Initio Study ◽  
Mp2 Method ◽  
Hydrogen Bonded
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