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ACES II, an ab initio quantum chemical program system, was ritten by J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, ACESS II includes, the VMOL integral and VPROPS property integral programs of J. AlmlÏf and P. R. Taylor and a modified version of the integral derivative program ABACUS written by T. Helgaker, H. J. A. Jensen, P. Jergensen, J. Olsen, and P. R. Taylor
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ACES II, an ab initio quantum chemical program system, was ritten by J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, ACESS II includes, the VMOL integral and VPROPS property integral programs of J. AlmlÏf and P. R. Taylor and a modified version of the integral derivative program ABACUS written by T. Helgaker, H. J. A. Jensen, P. Jergensen, J. Olsen, and P. R. Taylor.
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(b) Calculated with: Frisch, M. J.; Trucks, G. W.; Schlegel, H. B., Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.;: Keith, T.; Petersson, G. A.;: Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R ; Martin, R. L., Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94. Revision B. I ; Gaussian, Inc.: Pittsburgh, PA. 1995.
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Keith, T.8
Petersson, G.A.9
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Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
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Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
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25
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0000814728
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(c) other DFT methods for calculating chemical shifts have also been proposed. See: Malkin, V. G.; Malkina, O. L.; Eriksson, L. A.; Casida, M. E.; Salahub, D. R. J. Am. Chem. Soc. 1994, 116, 5898-5908 Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1995, 99, 606-611.
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Salahub, D.R.5
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26
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0000797458
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(c) other DFT methods for calculating chemical shifts have also been proposed. See: Malkin, V. G.; Malkina, O. L.; Eriksson, L. A.; Casida, M. E.; Salahub, D. R. J. Am. Chem. Soc. 1994, 116, 5898-5908 Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1995, 99, 606-611.
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