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Configuration-interaction energy derivatives in a fully variational formulation

✍ Scribed by Trygve Helgaker; Poul Jørgensen


Book ID
104791910
Publisher
Springer
Year
1989
Tongue
English
Weight
818 KB
Volume
75
Category
Article
ISSN
1432-2234

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A configuration interaction study of som
✍ Vijaya Marudarajan; Gerald A. Segal 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 383 KB

Ab initio configuration interaction calculations have been carried out for the electronic potential energy surfaces of the fast six singlet states of NCNO. These onedimensional surfaces model the photodissociation of NCNO into CN and NO. The computed surfaces provide insight into the electronic stat