MRD‐CI calculations of proton affinity within the <i>ab initio</i> method for approximation of the frozen molecular fragment

An ab initio method for calculation on many-electron molecular systems with the approximation of the inactive part of a molecule by frozen molecular fragment is presented. In the following method the SCF calculations are performed in two series. First the molecular orbitals resulting from the first SCF calculation (modest basis set) are localized. In the second SCF run, the basis set is extended for the active part of the molecule, while molecular orbitals of the inactive part, selected from the localized set, are kept frozen. The results are in good agreement with the extended basis set calculation.

show abstract

An ab initio method for approximation of the frozen molecular fragment

Roszak

Hariharan

Kaufman

1990

J Comput Chem

Self Cite

View full text Add to dashboard Cite

show abstract

Ab initio calculations of the ground‐state potential energy surface for the CF bond decomposition in n‐fluoropropane within the method for approximation of the frozen molecular fragment

Roszak

Kaufman

1992

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

The recently proposed ab initio method for calculation on many-electron molecular systems with the approximation of the inactive part of a molecule by a frozen molecular fragment was tested further in a case of the dissociation reaction of the C-F bond in n-fluoropropane. Results from the Hartree-Fock, multiple reference double-excitation configuration-interaction and second-order MQller-Plesset methods are presented. The reproduction of potential energy surfaces as well as the reproduction of electron density distribution are in excellent agreement with extended basis-set calculations. Different choices of fragments to be frozen have been examined.

show abstract

A non-local representation of the effective potential due to a molecular fragment

Colle

Curioni

Salvetti³

1993

Theoret. Chim. Acta

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

MRD‐CI calculations of proton affinity within the ab initio method for approximation of the frozen molecular fragment

Abstract: The method of approximation of the frozen molecular fragment (FMF) we derived has been applied to calculations of proton affinities. Results are in good agreement with experimental data and extended basis set calculations.

Cited by 6 publications

References 18 publications

An ab initio method for approximation of the frozen molecular fragment

An ab initio method for approximation of the frozen molecular fragment

Ab initio calculations of the ground‐state potential energy surface for the CF bond decomposition in n‐fluoropropane within the method for approximation of the frozen molecular fragment

A non-local representation of the effective potential due to a molecular fragment

Contact Info

Product

Resources

About