Approximate ab initio calculations and the method of molecular fragments

QR Code

Approximate ab initio calculations and the method of molecular fragments

A two stage approach to performing ab initio calculations on medium and large sized molecules is described. The first step is to perform SCF calculations on small molecules or molecular fragments using the OPIT Program. This employs a small basis set of spherical and p-type Gaussian functions. The G...

Full description

Bibliographic Details
Main Author:	Brailsford, David F.
Other Authors:	Saunders, V R
Format:	Conference or Workshop Item
Published:	Science Research Council 1975
Subjects:	SCF Molecular orbitals Gaussian functions molecular fragments
Online Access:	https://eprints.nottingham.ac.uk/163/

Similar Items

Floating s- and p-type Gaussian Orbitals
by: Brailsford, David F., et al.
Published: (1975)

Calculated ionization potentials of the linear alkanes
by: Brailsford, David F., et al.
Published: (1970)

Calculation of images of oriented C_60 molecules using molecular orbital theory
by: Hands, Ian D., et al.
Published: (2010)

The OPIT system part I.
by: Packer, John C., et al.
Published: (1973)

3-body energy terms in a quartet state of H3
by: Brailsford, David F., et al.
Published: (1971)

On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations
by: Orlando, R., et al.
Published: (2014)

Novel Structural Features of CDK Inhibition Revealed by an ab Initio Computational MethodCombined with Dynamic Simulations
by: Heady, L., et al.
Published: (2006)

Molecular Analysis of the EMM Gene of Group a Streptococcus Strain Di323
by: Rantty, Rebecca Robert
Published: (2001)

Symmetry properties of one- and two- electron molecular integrals
by: Brailsford, David F., et al.
Published: (1971)

Molecular Spectroscopy of Nano- and Bio-Systems Using Quantum Chemistry
by: Foerster, Aleksandra
Published: (2023)

Structural optimization of molecular clusters with density functional theory combined with basin hopping
by: Do, Hainam, et al.
Published: (2012)

Molecular DNA studies of three Aquilaria species in Malaysia
by: Lee, Shiou Yih
Published: (2011)

Molecular epidemiology of vancomycin-resistant enterococci isolated from selected human, poultry and pig populations in Peninsular Malaysia
by: Molla, Yitbarek Getachew
Published: (2010)

Thermal behavioral analysis of bacillus stearothermophilus L1 lipase at elevated temperature by molecular dynamics simulation method
by: Abdul Rahman, Mohd Basyaruddin, et al.
Published: (2007)

Molecular dynamics simulation of the phosphorylation-induced conformational changes of a tau peptide fragment
by: Lyons, Albert, et al.
Published: (2014)

Molecular Techniques for Detection of Candida Species
by: Mohammed Harmal, Nabil Saad
Published: (2011)

Pillar[5]arene based molecular machines
by: Patel, Arjun
Published: (2021)

Molecular Genetic Characterization of Different Accessions of Centella Asiatica
by: Wong, Sook Mun
Published: (2003)

Molecular Phylogenetics and Population Structure of two Mahseer Species (Tor Tambroides Bleeker and Tor Douronensis Valenciennes: Cyprinidae) in Malaysia
by: Esa, Yuzine
Published: (2009)

Molecular docking and molecular dynamic simulation of 1,3-Benzoxazine derivatives against penicillin binding protein 2A of methicillin-resistant Staphlyococcus aureus
by: Alharbi, Nourah Jamaan H
Published: (2023)

Molecular Dynamics of Thermoalkalophilic Lipases Unfolding At High Temperatures
by: Karjiban, Roghayeh Abedi
Published: (2008)

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
by: Dovesi, R., et al.
Published: (2011)

Molecular insights on the effects of anions towards hydrolases in [BMIM]-based ionic liquids
by: Mohammad Latif, Muhammad Alif
Published: (2014)

Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials
by: Do, Hainam, et al.
Published: (2014)

Antibacterial Activity of Sea Cucumber Extract and Elucidation of Membrane Synthesis Genes in Staphylococcus Aureus
by: Mohamed Alipiah, Norfarrah
Published: (2011)

Supercritical fluids as antisolvents and transport media
by: O'Neil, S.A.
Published: (2003)

Molecular genetics of the Peninsular Malaysian termite genus Odontotermes
by: Cheng, Shawn
Published: (2011)

The SIESTA method for ab initio order-N materials simulation
by: Gale, Julian, et al.
Published: (2002)

Variational Solutions in Orbital Free Density Functional Theory
by: Ryley, Matthew S
Published: (2020)

An introduction to mathematical models of coagulation-fragmentation processes: a discrete deterministic mean-field approach
by: Wattis, Jonathan A.D.
Published: (2006)

Soft-In Soft-Out Detection Using Partial Gaussian Approximation
by: Guo, Q., et al.
Published: (2014)

Molecular weight analysis of starches: which technique?
by: Harding, Stephen E., et al.
Published: (2016)

Ab-initio simulations of magnetic iron sulphides
by: Wright, Kathleen, et al.
Published: (2005)

Genetic Transformation of Orchid Dendrobium Sonia-17 Using the Biolistic Method
by: Abdullah, Janna Ong
Published: (2001)

Mathematical Modelling of Mechanical Alloying
by: Harris, John Richard
Published: (2002)

Numerical simulation of multiphase jet fragmentation using Smoothed Particle Hydrodynamics
by: Yue, Thomas Chun Long
Published: (2015)

A computational approach for exploring carbohydrate recognition by lectins in innate immunity
by: Agostino, Mark, et al.
Published: (2011)

Haematology, genetics and molecular epidemiology of deletional alpha thalassaemia in Malaysia
by: Mohd Yacob, Aliza
Published: (2011)

Cloning And Expression Of Alkaline Protease Gene From Bacillus Stearothermophilus Strain Fl
by: Ab.Hamid, Suhaili
Published: (2000)

Mesocarp-specific metallothionien-like gene promoter for genetic engineering of oil palm.
by: Abdullah, Siti Nor Akmar, et al.
Published: (2008)