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Exploiting Rotational and Translational Invariance of the Energy in Derivative Calculations in Quantum Chemistry

It is shown how the invariance of the Born Oppenheimer potential energy to overall translations and rotations of a molecule can be used to reduce the computational labor required for derivative evaluations at various orders.

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Main Authors:	Page,Michael J, Saxe,Paul J, Adams,George F, Lengsfield,Byron H , III
Format:	Report
Language:	English
Subjects:	Ab Initio calculations ASH43 Atomic and Molecular Physics and Spectroscopy Born Oppenheimer method EIGENVECTORS HARTREE FOCK APPROXIMATION INVARIANCE MOLECULAR ROTATION MOLECULAR VIBRATION PE61102A POTENTIAL ENERGY QUANTUM CHEMISTRY WAVE FUNCTIONS
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creator	Page,Michael J Saxe,Paul J Adams,George F Lengsfield,Byron H , III
description	It is shown how the invariance of the Born Oppenheimer potential energy to overall translations and rotations of a molecule can be used to reduce the computational labor required for derivative evaluations at various orders.
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ASH43 ; Atomic and Molecular Physics and Spectroscopy ; Born Oppenheimer method ; EIGENVECTORS ; HARTREE FOCK APPROXIMATION ; INVARIANCE ; MOLECULAR ROTATION ; MOLECULAR VIBRATION ; PE61102A ; POTENTIAL ENERGY ; QUANTUM CHEMISTRY ; WAVE FUNCTIONS</subject><creationdate>1986</creationdate><rights>APPROVED FOR PUBLIC RELEASE</rights><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,780,885,27567,27568</link.rule.ids><linktorsrc>$$Uhttps://apps.dtic.mil/sti/citations/ADA170719$$EView_record_in_DTIC$$FView_record_in_$$GDTIC$$Hfree_for_read</linktorsrc></links><search><creatorcontrib>Page,Michael J</creatorcontrib><creatorcontrib>Saxe,Paul J</creatorcontrib><creatorcontrib>Adams,George F</creatorcontrib><creatorcontrib>Lengsfield,Byron H , III</creatorcontrib><creatorcontrib>ARMY BALLISTIC RESEARCH LAB ABERDEEN PROVING GROUND MD</creatorcontrib><title>Exploiting Rotational and Translational Invariance of the Energy in Derivative Calculations in Quantum Chemistry</title><description>It is shown how the invariance of the Born Oppenheimer potential energy to overall translations and rotations of a molecule can be used to reduce the computational labor required for derivative evaluations at various orders.</description><subject>Ab Initio calculations</subject><subject>ASH43</subject><subject>Atomic and Molecular Physics and Spectroscopy</subject><subject>Born Oppenheimer method</subject><subject>EIGENVECTORS</subject><subject>HARTREE FOCK APPROXIMATION</subject><subject>INVARIANCE</subject><subject>MOLECULAR ROTATION</subject><subject>MOLECULAR VIBRATION</subject><subject>PE61102A</subject><subject>POTENTIAL ENERGY</subject><subject>QUANTUM CHEMISTRY</subject><subject>WAVE FUNCTIONS</subject><fulltext>true</fulltext><rsrctype>report</rsrctype><creationdate>1986</creationdate><recordtype>report</recordtype><sourceid>1RU</sourceid><recordid>eNqFjsEKglAQRd20iOoPWswPBEkLaSlPo5aFexl01IHnPHlvlPz7jGrd6sI958JdR0P-HKxjZWnh4RSVnaAFlBoKjxLsr7nJhJ5RKgLXgHYEuZBvZ2CBjDxPizgRGLTV-BmFN7qPKDr2YDrqOaift9GqQRto981NtL_khbkeauWqDMsR0jLN0jg5JvH59Ae_ANq_QLo</recordid><startdate>198605</startdate><enddate>198605</enddate><creator>Page,Michael J</creator><creator>Saxe,Paul J</creator><creator>Adams,George F</creator><creator>Lengsfield,Byron H , III</creator><scope>1RU</scope><scope>BHM</scope></search><sort><creationdate>198605</creationdate><title>Exploiting Rotational and Translational Invariance of the Energy in Derivative Calculations in Quantum Chemistry</title><author>Page,Michael J ; 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source	DTIC Technical Reports
subjects	Ab Initio calculations ASH43 Atomic and Molecular Physics and Spectroscopy Born Oppenheimer method EIGENVECTORS HARTREE FOCK APPROXIMATION INVARIANCE MOLECULAR ROTATION MOLECULAR VIBRATION PE61102A POTENTIAL ENERGY QUANTUM CHEMISTRY WAVE FUNCTIONS
title	Exploiting Rotational and Translational Invariance of the Energy in Derivative Calculations in Quantum Chemistry
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