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96/04314 Calculating the consequences of a CO2-pipeline rupture


Publisher
Elsevier Science
Year
1996
Weight
189 KB
Volume
37
Category
Article
ISSN
0140-6701

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A CASPT2 calculation of the lowest excit
โœ Marie-Catherine Heitz; Chantal Daniel ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 544 KB

CASPT2 calculations based on CASSCF reference wavefunctions, using large atomic natural orbital basis sets, are reported for the lowest excited states of H2Fe(CO) 4. The excitation energies obtained with this accurate method are compared to the values from multireference contracted CI calculations b