Limited-Basis-Set Hartree-Fock Theory of NiF64−

1969 ◽  
Vol 180 (2) ◽  
pp. 385-395 ◽  
Author(s):  
H. M. Gladney ◽  
A. Veillard
Keyword(s):  
Basis Set ◽  
Hartree Fock ◽  
Limited Basis

Ab initio predictions of the zero field splittings and the singlet–triplet transition strengths for the n → π* transition of selenoformaldehyde

1993 ◽  
Vol 71 (10) ◽  
pp. 1706-1712 ◽  
Author(s):  
D.C. Moule ◽  
L. Chantranupong ◽  
R.H. Judge ◽  
D.J. Clouthier
Keyword(s):  
Energy Levels ◽  
Random Phase ◽  
Open Shell ◽  
Oscillator Strengths ◽  
Basis Set ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Hartree Fock ◽  
Lower Valence ◽  
Polarization Functions

The energy levels of the lower valence and Rydberg states of selenoformaldehyde, CH2Se, have been calculated by the SCF/CI method. Wavefunctions for the ROHF (restricted open shell Hartree–Fock) states were obtained with the Binnings–Curtis double-ζ basis set, augmented with Rydberg and polarization functions. Configuration interaction was applied to the parent configurations, PCMO (parent configuration molecular orbital). Oscillator strengths were evaluated for the allowed electric dipole transitions by the RPA (random phase approximation), and SOPPA (second-order polarization propagator approximation) methods. The spin-orbit contribution to the zero field splitting of the first triplet state, 3A2(n,π*) as well as the oscillator strengths to the three spin components were calculated by perturbation theory. These calculations predict that the Sx, Sy, and Sz components are shifted by −96.091,−96.707, and + 29.167 cm−1, respectively, from their unperturbed position. The oscillator strengths for the three components fx, fy, and fz of the 3A2(n,π*) ← 1A1(g.s.) transition were calculated to be 3.45 × 10−7, 1.15 × 10−7, and 173.0 × 10−7.

scholarly journals Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory

2018 ◽  
Vol 19 (8) ◽  
pp. 2346 ◽  
Author(s):  
Esko Makkonen ◽  
Patrick Rinke ◽  
Olga Lopez-Acevedo ◽  
Xi Chen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional ◽  
Time Dependent ◽  
Basis Set ◽  
Dna Nanostructures ◽  
Exchange Correlation ◽  
Hartree Fock ◽  
Spurious Peak ◽  
20 Nm ◽  
Dependent Density

We report a combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics and time-dependent density functional (TDDFT) study of metal-mediated deoxyribonucleic acid (M-DNA) nanostructures. For the Ag + -mediated guanine tetramer, we found the maug-cc-pvdz basis set to be sufficient for calculating electronic circular dichroism (ECD) spectra. Our calculations further show that the B3LYP, CAM-B3LYP, B3LYP*, and PBE exchange-correlation functionals are all able to predict negative peaks in the measured ECD spectra within a 20 nm range. However, a spurious positive peak is present in the CAM-B3LYP ECD spectra. We trace the origins of this spurious peak and find that is likely due to the sensitivity of silver atoms to the amount of Hartree–Fock exchange in the exchange-correlation functional. Our presented approach provides guidance for future computational investigations of other Ag + -mediated DNA species.

Performance of small basis set Hartree–Fock methods for modeling non-covalent interactions

2021 ◽  
Vol 3 (3) ◽  
pp. 034007
Author(s):  
Viki Kumar Prasad ◽  
Alberto Otero-de-la-Roza ◽  
Gino A DiLabio
Keyword(s):  
Basis Set ◽  
Hartree Fock ◽  
Non Covalent Interactions ◽  
Covalent Interactions

ΚΒΑΝΤΟΜΗΧΑΝΙΚΟΙ ΥΠΟΛΟΓΙΣΜΟΙ ΤΩΝ ΗΛΕΚΤΡΙΚΩΝ ΠΟΛΩΣΙΜΟΤΗΤΩΝ ΚΑΙ ΥΠΕΡΠΟΛΩΣΙΜΟΤΗΤΩΝ ΜΕΡΙΚΩΝ ΟΡΓΑΝΙΚΩΝ ΜΟΡΙΩΝ ΚΑΙ ΑΝΙΟΝΤΩΝ

1984 ◽  
Author(s):  
John Waite
Keyword(s):  
Basis Set ◽  
Hartree Fock

ΠΑΡΟΥΣΙΑΖΕΤΑΙ ΜΙΑ ΜΕΘΟΔΟΣ ΓΙΑ ΤΟΝ ΥΠΟΛΟΓΙΣΜΟ ΤΗΣ ΜΕΣΗΣ ΗΛΕΚΤΡΙΚΗΣ ΠΟΛΩΣΙΜΟΤΗΤΑΣΑ, ΚΑΙ ΤΩΝ ΥΠΕΡΠΟΛΩΣΙΜΟΤΗΤΩΝ Β ΚΑΙ Γ ΟΡΓΑΝΙΚΩΝ ΜΟΡΙΩΝ. Η ΜΕΘΟΔΟΣ ΑΥΤΗ ΣΤΗΡΙΖΕΤΑΙ ΣΕ ΜΙΑ ΗΜΙΕΜΠΕΙΡΙΚΗ ΚΥΜΑΤΟΣΥΝΑΡΤΗΣΗ (CNDO), Η ΟΠΟΙΑ ΠΡΟΣΔΙΟΡΙΖΕΤΑΙ ΜΕ ΤΗΝ ΒΟΗΘΕΙΑ ΜΙΑΣ ΜΙΚΡΗΣ ΒΑΣΗΣ (BASIS SET) ΠΡΟΣΕΚΤΙΚΑ ΕΠΙΛΕΓΜΕΝΗΣ. Η ΚΥΜΑΤΟΣΥΝΑΡΤΗΣΗ ΔΙΑΤΑΡΑΣΣΕΤΑΙ ΚΑΤΑ ΤΟΝ ΤΡΟΠΟ ΠΟΥ ΟΡΙΖΕΙ Η ΘΕΩΡΙΑ COUPLED HARTREE- FOCK. Η ΘΕΩΡΙΑ ΧΡΗΣΙΜΟΠΟΙΗΘΗΚΕ ΚΑΤΑ ΤΗΝ ΜΟΡΦΗ ΠΟΥ ΠΡΟΤΑΘΗΚΕ ΑΠΟ ΤΟΝ MCWEENY ΚΑΙ ΤΟΥΣ ΣΥΝΕΡΓΑΤΕΣ ΤΟΥ. Η ΣΥΓΚΕΚΡΙΜΕΝΗ ΤΕΧΝΙΚΗ ΥΠΟΛΟΓΙΣΜΟΥ ΤΩΝ Α,Β ΚΑΙ Γ ΔΙΑΜΟΡΦΩΘΗΚΕ ΥΣΤΕΡΑ ΑΠΟ ΜΕΛΕΤΗ ΠΟΛΛΩΝ ΕΝΑΛΛΑΚΤΙΚΩΝ ΛΥΣΕΩΝ. (ΠΕΡΙΚΟΠΗ)

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