An ab initio diatomic molecular integral program and some calculations on NiO
A computer program for the calculation of molecular orbital self-consistent field (MO-SCF) eigenvalues and eigenvectors of diatomic molecules using the expansion method of Roothaan with Slater-type basis functions is presented. A copy of the program on 105mm microfiche is included in this volume; a...
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University of Surrey
1977
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| Online Access: | https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.453099 |