Theoretical study of rectangular (Z>2h) N4

Journal of the Chemical Society - Faraday Transactions

Volumn 93, Issue 17, 1997, Pages 2963-2966

  Larson, A ^a,b   Larsson, M ^a,b  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33751030130     PISSN: 09565000     EISSN: None     Source Type: Journal    
DOI: 10.1039/a702835k     Document Type: Article

References (16)

1. M. F. Guest, I. H. Hillier and V. R. Saunders, J. Chem. Soc., Faraday Trans. 2, 1972, 68, 2070.
2. J. S. Wright, J. Am. Chem. Soc., 1974, 96, 4753.
3. T. J. Venanzi and J. M. Schulman, Mol. Phys., 1975, 30, 281.
4. G. Trinquier, J. P. Malrieu and J. P. Daudey, Chem. Phys. Lett., 1981, 80, 552.
5. M. M. Francl and J. P. Chesick, J. Phys. Chem., 1990, 94, 526.
6. T. J. Lee and J. E. Rice, J. Chem. Phys., 1990, 94, 1215.
7. K. M. Dunn and K. Morokuma, J. Chem. Phys., 1995, 102, 4904.
8. W. J. Lauderdale, J. F. Stanton and R. J. Bartlett, J. Phys. Chem., 1992, 96, 1173.
9. M. N. Glukhovtsev and P. von Rauge Schleyer, Int. J. Quantum Chem., 1993, 46, 119.
10. J. S. Wright, J. Am. Chem. Soc., 1974, 96, 4753.
11. Gaussian 94, Revision C. 3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomberts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. HeadGordon, C. Gonzales and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995.
12. Personal contact with the technical support at Gaussian, Inc.
13. M. J. Frisch, A. E. Frisch and J. B. Foresman, Gaussian 94 User's Reference, Gaussian, Inc, Pittsburgh PA, 1995.
14. R. B. Woodward and R. Hoffmann, The Conservation of Orbital Symmetry, Verlag Chemie/Academic Press, 1970;
15. Angew. Chem., Int.Ed.Engl., 1969, 8, m.
16. Unsuccessful CASSCF(12, 12) calculations were attempted on the IBM SP-2: 80 Strindberg at KTH in Stockhohn. This is a parallel computer with 96 processors, thin II nodes, 16 wide nodes in total giving 25.5 Gflop s"1 peak, 18 Gbyte central memory. For the CASSCF(12, 12) calculation one wide node was used and a dynamic memory of 900 Mbyte.