Well-balanced basis sets for second-order Møller–Plesset treatment of argon-aromatic molecule complexes

2004 ◽  
Vol 121 (18) ◽  
pp. 8755-8768 ◽  
Author(s):  
Jan Makarewicz
Keyword(s):  
Second Order ◽  
Aromatic Molecule ◽  
Basis Sets ◽  
Moller Plesset

Second-order Møller–Plesset calculations with dual basis sets

2003 ◽  
Vol 118 (21) ◽  
pp. 9497-9503 ◽  
Author(s):  
Krzysztof Wolinski ◽  
Peter Pulay
Keyword(s):  
Second Order ◽  
Basis Sets ◽  
Dual Basis ◽  
Moller Plesset

A quantum approach to the mechanism of electrochemical reductions

1986 ◽  
Vol 64 (12) ◽  
pp. 2359-2364 ◽  
Author(s):  
Juan J. Novoa
Keyword(s):  
Total Energy ◽  
Electrochemical Reduction ◽  
Second Order ◽  
Basis Sets ◽  
Hartree Fock ◽  
Quantum Approach ◽  
Moller Plesset

Using the Hartree–Fock method and, in some cases, the second order Moller–Plesset perturbational method, with 4-31G, 4-31 + G, and 4-31 + G* basis sets, a first approach to the study of the mechanism of electrochemical reduction from formaldehyde to ethanol is presented. The total energy and optimized geometry of each of the molecules involved are also given. A proton–electron–proton–electron type mechanism is proposed.

scholarly journals AB INITIO STUDY OF AMMONIA CLUSTERS: (NH3)n (n = 2-6)

2010 ◽  
Vol 8 (3) ◽  
pp. 392-396 ◽  
Author(s):  
Herudi Kandau ◽  
Hanggara Sudrajat ◽  
Andreas Napitupulu ◽  
Syahrul Khairi ◽  
Zaky Al-Fatony ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Dipole Moments ◽  
Second Order ◽  
Basis Sets ◽  
Hartree Fock ◽  
Moller Plesset ◽  
Ammonia Clusters ◽  
Hydrogen Bonded

Hydrogen bonded neutral clusters of ammonia, (NH3)n (n = 2-6), have been theoretically investigated employing the D95++(d,p) (and wherever necessary, higher) basis sets at the Hartree-Fock (HF) level as well as with second-order Møller-Plesset (MP2) perturbation theory. While the ammonia trimer and tetramer exhibit perfect molecular symmetries and are nonpolar, the pentamer and hexamer both optimize with slight deviations from perfect symmetries and are seen to posses marginal, but nonzero dipole moments. The (NH3)n linear clusters are seen to be chemically softer than the corresponding cyclic ones.   Keywords: ab initio calculation, ammonia clusters, Hartree-Fock, Møller-Plesset

CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS: HF, MP2 AND DFT CALCULATIONS ON SECOND-ROW DIATOMIC HYDRIDES

2006 ◽  
Vol 05 (02) ◽  
pp. 223-233 ◽  
Author(s):  
F. E. JORGE ◽  
L. M. BERNARDO ◽  
E. P. MUNIZ
Keyword(s):  
Density Functional ◽  
Correlation Energy ◽  
Second Order ◽  
Wave Functions ◽  
Basis Sets ◽  
Hartree Fock ◽  
Double Zeta ◽  
Polarization Functions ◽  
Moller Plesset ◽  
Electronic Ground

The performance of the previously proposed double zeta valence quality plus polarization functions (DZP) and augmented DZP (ADZP) basis sets is tested at the Hartree–Fock, second-order Møller–Plesset, and density functional levels of theory for the electronic ground state of the second-row diatomic hydrides. Total energy, second-order correlation energy, dissociation energy, bond length, vibrational frequency, and dipole moment are calculated and compared with results obtained with popular basis sets reported in the literature. It is shown that the DZP and ADZP basis sets in general provides better accuracy for a similar number of basis functions.

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