MOPAC Manual (Version 3.10) a General Molecular Orbital Package -- IBM-PC Version
MOPAC is a general-purpose, semi-empirical molecular orbital program for the study of chemical reactions involving molecules, ions, and linear polymers. It implements the semi-empirical Hamiltonians MNDO, AMI and MINDO/3 and combines the calculations of vibrational spectra, thermodynamic quantities,...
Gespeichert in:
| Hauptverfasser: | , , |
|---|---|
| Format: | Report |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext bestellen |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | |
| container_start_page | |
| container_title | |
| container_volume | |
| creator | Heimer,Norman E Swanson,Jon T Stewart,James J |
| description | MOPAC is a general-purpose, semi-empirical molecular orbital program for the study of chemical reactions involving molecules, ions, and linear polymers. It implements the semi-empirical Hamiltonians MNDO, AMI and MINDO/3 and combines the calculations of vibrational spectra, thermodynamic quantities, isotopic substitution effects, and force constants in a fully integrated program. Elements parametrized at the MNDO level include H, Li, Be, B, C, N, O, F, Al, Si, P, S, Cl, Cr, Ge, Br, Sn, Hg, Pb, and I. Within the electronic part of the calculation, molecular and localized orbitals excited states up to sextets, chemical bond indices, charges, etc. are computed. Both intrinsic and dynamic reaction coordinates can be calculated. A transition-state location routine and two transition-state optimizing routines are available for studying chemical reactions. |
| format | Report |
| fullrecord | <record><control><sourceid>dtic_1RU</sourceid><recordid>TN_cdi_dtic_stinet_ADA172361</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>ADA172361</sourcerecordid><originalsourceid>FETCH-dtic_stinet_ADA1723613</originalsourceid><addsrcrecordid>eNrjZAj09Q9wdFbwTcwrTcxR0AhLLSrOzM9TMNYzNNBUSFRwT81LLQJK-ObnpCaX5iQWKfgXJWWWAEUCEpOzE9NTFXR1FTydfHUDnBWgenkYWNMSc4pTeaE0N4OMm2uIs4duSklmcnxxSWZeakm8o4ujobmRsZmhMQFpAKvFMJc</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>report</recordtype></control><display><type>report</type><title>MOPAC Manual (Version 3.10) a General Molecular Orbital Package -- IBM-PC Version</title><source>DTIC Technical Reports</source><creator>Heimer,Norman E ; Swanson,Jon T ; Stewart,James J</creator><creatorcontrib>Heimer,Norman E ; Swanson,Jon T ; Stewart,James J ; FRANK J SEILER RESEARCH LAB UNITED STATES AIR FORCE ACADEMY CO</creatorcontrib><description>MOPAC is a general-purpose, semi-empirical molecular orbital program for the study of chemical reactions involving molecules, ions, and linear polymers. It implements the semi-empirical Hamiltonians MNDO, AMI and MINDO/3 and combines the calculations of vibrational spectra, thermodynamic quantities, isotopic substitution effects, and force constants in a fully integrated program. Elements parametrized at the MNDO level include H, Li, Be, B, C, N, O, F, Al, Si, P, S, Cl, Cr, Ge, Br, Sn, Hg, Pb, and I. Within the electronic part of the calculation, molecular and localized orbitals excited states up to sextets, chemical bond indices, charges, etc. are computed. Both intrinsic and dynamic reaction coordinates can be calculated. A transition-state location routine and two transition-state optimizing routines are available for studying chemical reactions.</description><language>eng</language><subject>Atomic and Molecular Physics and Spectroscopy ; CHEMICAL BONDS ; CHEMICAL REACTIONS ; COMPUTATIONS ; Computer Programming and Software ; COMPUTER PROGRAMS ; CONSTANTS ; COORDINATES ; DYNAMICS ; EXCITATION ; FORCE(MECHANICS) ; HAMILTONIAN FUNCTIONS ; INTEGRATED SYSTEMS ; IONS ; ISOTOPES ; LINEAR SYSTEMS ; MINDO MOLECULAR ORBITALS ; MINDO(Modified Intermediate Neglect of Differential Overlap) ; MNDO(Modified Neglect of Differential Overlap) ; MOLECULAR ORBITALS ; MOLECULAR STATES ; MOLECULES ; PE61102F ; POLYMERS ; Quantum Theory and Relativity ; RESPONSE ; SUBSTITUTES ; THERMODYNAMIC PROPERTIES ; TRANSITIONS ; VIBRATIONAL SPECTRA ; WUFJSRL2303F307</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/ADA172361$$EView_record_in_DTIC$$FView_record_in_$$GDTIC$$Hfree_for_read</linktorsrc></links><search><creatorcontrib>Heimer,Norman E</creatorcontrib><creatorcontrib>Swanson,Jon T</creatorcontrib><creatorcontrib>Stewart,James J</creatorcontrib><creatorcontrib>FRANK J SEILER RESEARCH LAB UNITED STATES AIR FORCE ACADEMY CO</creatorcontrib><title>MOPAC Manual (Version 3.10) a General Molecular Orbital Package -- IBM-PC Version</title><description>MOPAC is a general-purpose, semi-empirical molecular orbital program for the study of chemical reactions involving molecules, ions, and linear polymers. It implements the semi-empirical Hamiltonians MNDO, AMI and MINDO/3 and combines the calculations of vibrational spectra, thermodynamic quantities, isotopic substitution effects, and force constants in a fully integrated program. Elements parametrized at the MNDO level include H, Li, Be, B, C, N, O, F, Al, Si, P, S, Cl, Cr, Ge, Br, Sn, Hg, Pb, and I. Within the electronic part of the calculation, molecular and localized orbitals excited states up to sextets, chemical bond indices, charges, etc. are computed. Both intrinsic and dynamic reaction coordinates can be calculated. A transition-state location routine and two transition-state optimizing routines are available for studying chemical reactions.</description><subject>Atomic and Molecular Physics and Spectroscopy</subject><subject>CHEMICAL BONDS</subject><subject>CHEMICAL REACTIONS</subject><subject>COMPUTATIONS</subject><subject>Computer Programming and Software</subject><subject>COMPUTER PROGRAMS</subject><subject>CONSTANTS</subject><subject>COORDINATES</subject><subject>DYNAMICS</subject><subject>EXCITATION</subject><subject>FORCE(MECHANICS)</subject><subject>HAMILTONIAN FUNCTIONS</subject><subject>INTEGRATED SYSTEMS</subject><subject>IONS</subject><subject>ISOTOPES</subject><subject>LINEAR SYSTEMS</subject><subject>MINDO MOLECULAR ORBITALS</subject><subject>MINDO(Modified Intermediate Neglect of Differential Overlap)</subject><subject>MNDO(Modified Neglect of Differential Overlap)</subject><subject>MOLECULAR ORBITALS</subject><subject>MOLECULAR STATES</subject><subject>MOLECULES</subject><subject>PE61102F</subject><subject>POLYMERS</subject><subject>Quantum Theory and Relativity</subject><subject>RESPONSE</subject><subject>SUBSTITUTES</subject><subject>THERMODYNAMIC PROPERTIES</subject><subject>TRANSITIONS</subject><subject>VIBRATIONAL SPECTRA</subject><subject>WUFJSRL2303F307</subject><fulltext>true</fulltext><rsrctype>report</rsrctype><creationdate>1986</creationdate><recordtype>report</recordtype><sourceid>1RU</sourceid><recordid>eNrjZAj09Q9wdFbwTcwrTcxR0AhLLSrOzM9TMNYzNNBUSFRwT81LLQJK-ObnpCaX5iQWKfgXJWWWAEUCEpOzE9NTFXR1FTydfHUDnBWgenkYWNMSc4pTeaE0N4OMm2uIs4duSklmcnxxSWZeakm8o4ujobmRsZmhMQFpAKvFMJc</recordid><startdate>19860820</startdate><enddate>19860820</enddate><creator>Heimer,Norman E</creator><creator>Swanson,Jon T</creator><creator>Stewart,James J</creator><scope>1RU</scope><scope>BHM</scope></search><sort><creationdate>19860820</creationdate><title>MOPAC Manual (Version 3.10) a General Molecular Orbital Package -- IBM-PC Version</title><author>Heimer,Norman E ; Swanson,Jon T ; Stewart,James J</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-dtic_stinet_ADA1723613</frbrgroupid><rsrctype>reports</rsrctype><prefilter>reports</prefilter><language>eng</language><creationdate>1986</creationdate><topic>Atomic and Molecular Physics and Spectroscopy</topic><topic>CHEMICAL BONDS</topic><topic>CHEMICAL REACTIONS</topic><topic>COMPUTATIONS</topic><topic>Computer Programming and Software</topic><topic>COMPUTER PROGRAMS</topic><topic>CONSTANTS</topic><topic>COORDINATES</topic><topic>DYNAMICS</topic><topic>EXCITATION</topic><topic>FORCE(MECHANICS)</topic><topic>HAMILTONIAN FUNCTIONS</topic><topic>INTEGRATED SYSTEMS</topic><topic>IONS</topic><topic>ISOTOPES</topic><topic>LINEAR SYSTEMS</topic><topic>MINDO MOLECULAR ORBITALS</topic><topic>MINDO(Modified Intermediate Neglect of Differential Overlap)</topic><topic>MNDO(Modified Neglect of Differential Overlap)</topic><topic>MOLECULAR ORBITALS</topic><topic>MOLECULAR STATES</topic><topic>MOLECULES</topic><topic>PE61102F</topic><topic>POLYMERS</topic><topic>Quantum Theory and Relativity</topic><topic>RESPONSE</topic><topic>SUBSTITUTES</topic><topic>THERMODYNAMIC PROPERTIES</topic><topic>TRANSITIONS</topic><topic>VIBRATIONAL SPECTRA</topic><topic>WUFJSRL2303F307</topic><toplevel>online_resources</toplevel><creatorcontrib>Heimer,Norman E</creatorcontrib><creatorcontrib>Swanson,Jon T</creatorcontrib><creatorcontrib>Stewart,James J</creatorcontrib><creatorcontrib>FRANK J SEILER RESEARCH LAB UNITED STATES AIR FORCE ACADEMY CO</creatorcontrib><collection>DTIC Technical Reports</collection><collection>DTIC STINET</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext_linktorsrc</fulltext></delivery><addata><au>Heimer,Norman E</au><au>Swanson,Jon T</au><au>Stewart,James J</au><aucorp>FRANK J SEILER RESEARCH LAB UNITED STATES AIR FORCE ACADEMY CO</aucorp><format>book</format><genre>unknown</genre><ristype>RPRT</ristype><btitle>MOPAC Manual (Version 3.10) a General Molecular Orbital Package -- IBM-PC Version</btitle><date>1986-08-20</date><risdate>1986</risdate><abstract>MOPAC is a general-purpose, semi-empirical molecular orbital program for the study of chemical reactions involving molecules, ions, and linear polymers. It implements the semi-empirical Hamiltonians MNDO, AMI and MINDO/3 and combines the calculations of vibrational spectra, thermodynamic quantities, isotopic substitution effects, and force constants in a fully integrated program. Elements parametrized at the MNDO level include H, Li, Be, B, C, N, O, F, Al, Si, P, S, Cl, Cr, Ge, Br, Sn, Hg, Pb, and I. Within the electronic part of the calculation, molecular and localized orbitals excited states up to sextets, chemical bond indices, charges, etc. are computed. Both intrinsic and dynamic reaction coordinates can be calculated. A transition-state location routine and two transition-state optimizing routines are available for studying chemical reactions.</abstract><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext_linktorsrc |
| identifier | |
| ispartof | |
| issn | |
| language | eng |
| recordid | cdi_dtic_stinet_ADA172361 |
| source | DTIC Technical Reports |
| subjects | Atomic and Molecular Physics and Spectroscopy CHEMICAL BONDS CHEMICAL REACTIONS COMPUTATIONS Computer Programming and Software COMPUTER PROGRAMS CONSTANTS COORDINATES DYNAMICS EXCITATION FORCE(MECHANICS) HAMILTONIAN FUNCTIONS INTEGRATED SYSTEMS IONS ISOTOPES LINEAR SYSTEMS MINDO MOLECULAR ORBITALS MINDO(Modified Intermediate Neglect of Differential Overlap) MNDO(Modified Neglect of Differential Overlap) MOLECULAR ORBITALS MOLECULAR STATES MOLECULES PE61102F POLYMERS Quantum Theory and Relativity RESPONSE SUBSTITUTES THERMODYNAMIC PROPERTIES TRANSITIONS VIBRATIONAL SPECTRA WUFJSRL2303F307 |
| title | MOPAC Manual (Version 3.10) a General Molecular Orbital Package -- IBM-PC Version |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-27T05%3A29%3A58IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-dtic_1RU&rft_val_fmt=info:ofi/fmt:kev:mtx:book&rft.genre=unknown&rft.btitle=MOPAC%20Manual%20(Version%203.10)%20a%20General%20Molecular%20Orbital%20Package%20--%20IBM-PC%20Version&rft.au=Heimer,Norman%20E&rft.aucorp=FRANK%20J%20SEILER%20RESEARCH%20LAB%20UNITED%20STATES%20AIR%20FORCE%20ACADEMY%20CO&rft.date=1986-08-20&rft_id=info:doi/&rft_dat=%3Cdtic_1RU%3EADA172361%3C/dtic_1RU%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true |