Benchmark values for two-center Coulomb integrals over slater-type orbitals
The Löwdin α‐function method, in which displaced orbitals are expanded in an infinite series of spherical harmonics, is implemented for Slater‐type orbitals using a commercial computer algebra program, Mathematica, The program, which is included, generates a C matrix with integer elements that chara...
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| Veröffentlicht in: | International journal of quantum chemistry 1993, Vol.45 (1), p.21-30 |
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| container_title | International journal of quantum chemistry |
| container_volume | 45 |
| creator | Jones, Herbert W. |
| description | The Löwdin α‐function method, in which displaced orbitals are expanded in an infinite series of spherical harmonics, is implemented for Slater‐type orbitals using a commercial computer algebra program, Mathematica, The program, which is included, generates a C matrix with integer elements that characterizes our approach to multicenter molecular integrals. The general two‐center, two‐electron Coulomb repulsion integral is produced analytically with a finite number of terms. Each Coulomb formula may be evaluated to arbitrary precision, since Mathematica works with integer arithmetic. Hence, cancellation errors can be overcome. © 1993 John Wiley & Sons, Inc. |
| doi_str_mv | 10.1002/qua.560450105 |
| format | Article |
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The general two‐center, two‐electron Coulomb repulsion integral is produced analytically with a finite number of terms. Each Coulomb formula may be evaluated to arbitrary precision, since Mathematica works with integer arithmetic. 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J. Quantum Chem</addtitle><description>The Löwdin α‐function method, in which displaced orbitals are expanded in an infinite series of spherical harmonics, is implemented for Slater‐type orbitals using a commercial computer algebra program, Mathematica, The program, which is included, generates a C matrix with integer elements that characterizes our approach to multicenter molecular integrals. The general two‐center, two‐electron Coulomb repulsion integral is produced analytically with a finite number of terms. Each Coulomb formula may be evaluated to arbitrary precision, since Mathematica works with integer arithmetic. Hence, cancellation errors can be overcome. © 1993 John Wiley & Sons, Inc.</description><subject>Atomic and molecular physics</subject><subject>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>Exact sciences and technology</subject><subject>Physics</subject><issn>0020-7608</issn><issn>1097-461X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1993</creationdate><recordtype>article</recordtype><recordid>eNp9UE1PAjEQbYwmInr0vgev1Wm7bXePiIof-JVIJFyatnR1dWGxXUD-vTUQ4snTZN5782bmIXRM4JQA0LOvuT7lAlIOBPgOahHIJU4FGe6iVuQBSwHZPjoI4QMABBOyhe7O3dS-T7T_TBa6mruQFLVPmmWNrZs2zifdel7VE5OUsXvzugpJvYhwqHRkcbOauaT2pmwic4j2iljc0aa20eDq8qV7jfuPvZtup48tFZJjblwGNNNZpsfWSVMQSjgwHbGx4CmQcW4LJqk0WZ5pYaw21BjrHGWGampZG-G1r_V1CN4VaubL-MJKEVC_SaiYhNomEfUna_1MB6urwuupLcN2KE15nvM8yuRatiwrt_rfUz0POn8XbA4qQ-O-t5MxVCUkk1y9PvRU_0ncX4xuR2rIfgD_A384</recordid><startdate>1993</startdate><enddate>1993</enddate><creator>Jones, Herbert W.</creator><general>John Wiley & Sons, Inc</general><general>John Wiley & Sons</general><scope>BSCLL</scope><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>1993</creationdate><title>Benchmark values for two-center Coulomb integrals over slater-type orbitals</title><author>Jones, Herbert W.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c2675-5be8028a88adce7bf121503a028d65401d9cf3727b898a6bcab2bbcee23b2a2c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1993</creationdate><topic>Atomic and molecular physics</topic><topic>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>Exact sciences and technology</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Jones, Herbert W.</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>CrossRef</collection><jtitle>International journal of quantum chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Jones, Herbert W.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Benchmark values for two-center Coulomb integrals over slater-type orbitals</atitle><jtitle>International journal of quantum chemistry</jtitle><addtitle>Int. J. Quantum Chem</addtitle><date>1993</date><risdate>1993</risdate><volume>45</volume><issue>1</issue><spage>21</spage><epage>30</epage><pages>21-30</pages><issn>0020-7608</issn><eissn>1097-461X</eissn><coden>IJQCB2</coden><abstract>The Löwdin α‐function method, in which displaced orbitals are expanded in an infinite series of spherical harmonics, is implemented for Slater‐type orbitals using a commercial computer algebra program, Mathematica, The program, which is included, generates a C matrix with integer elements that characterizes our approach to multicenter molecular integrals. The general two‐center, two‐electron Coulomb repulsion integral is produced analytically with a finite number of terms. Each Coulomb formula may be evaluated to arbitrary precision, since Mathematica works with integer arithmetic. Hence, cancellation errors can be overcome. © 1993 John Wiley & Sons, Inc.</abstract><cop>New York</cop><pub>John Wiley & Sons, Inc</pub><doi>10.1002/qua.560450105</doi><tpages>10</tpages></addata></record> |
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| ispartof | International journal of quantum chemistry, 1993, Vol.45 (1), p.21-30 |
| issn | 0020-7608 1097-461X |
| language | eng |
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| source | Wiley Online Library Journals Frontfile Complete |
| subjects | Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics |
| title | Benchmark values for two-center Coulomb integrals over slater-type orbitals |
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