Summary
In recent years, there has been a significant development in the analytic derivatives of energy with respect to electric fields based on the state-of-the-art multi-reference coupled-cluster method using Lagrangian based constrained variational approach. So far, the Lagrangian based Fock space multi-reference coupled cluster (FSMRCC) method has been successfully used to calculate electrical dipole moment and polarizability of open shell molecules, particularly, doublet radicals at the ground state and the electronic excited states of closed shell molecules. In this article, Lagrangian based FSMRCC method has been implemented for the first time for calculation of hyper polarizabilites of a few doublet radicals such as OH, OF, NO and NO2. Orbital-relaxed finite field FSMRCC values are reported for comparison.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Ajitha, D.; Pal, S. Phys Rev A, 56, 2658 (1997).
Ajitha, D.; Pal, S. Chem Phys Lett, 309, 457 (1999a).
Ajitha, D.; Pal, S. J Chem Phys, 114, 3380 (2001).
Ajitha, D.; Vaval, N.; Pal, S. J Chem Phys, 110, 2316 (1999a).
Bag, A.; Manohar, P. U.; Pal, S. Comp Lett, 3, 351 (2007).
Bag, A.; Manohar, P. U.; Vaval N.; Pal, S. J Chem Phys, 131, 024102 (2009).
Balkova, A.; Kucharski, S. A.; Meissner, L.; Bartlett, R. J. J Chem Phys, 95, 4311 (1991).
Bartlett, R. J. Annu Rev Phys Chem, 32, 359 (1981).
Bartlett, R. J.; Stanton, J. F., Reviews in Computational Chemistry, edited by K.B. Lipkowitz and D.B. Boyd, (VCH, New York, 1994); Vol. 5, p65
Brooks, B. R.; Laiding, W. D.; Saxe, P.; Goddard, J. D.; Yamaguchi, Y.; Schaefer, H. F. J Chem Phys, 72, 4652 (1980).
Chattopadhyay, S.; Sinha Mahapatra, U.; Datta, B.; Mukherjee, D. Chem Phys Lett, 357, 426 (2002).
ČÞek, J. Adv Quantum Chem, 14, 35 (1969).
Comeau, D. C.; Bartlett, R. J. Chem Phys Lett, 207, 414 (1993)
Durand, P.; Malrieu, J. P. Adv Chem Phys, 67, 321 (1987).
Evangelisti, S.; Daudey, J. P.; Malrieu, J. P. Phys Rev A, 35, 4930 (1987).
Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem Phys Lett 166, 275 (1990a).
Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem Phys Lett, 166, 281 (1990b).
Gauss, J.; Stanton, J. F. J Chem Phys 1996, 104, 2574 (1996).
Gdanitz, R. J. Chem Phys Lett, 210, 253 (1993).
Gdanitz, R. J.; Ahlrichs, R. Chem Phys Lett, 143, 413 (1988).
Geertsen, J.; Rittby, M.; Bartlett, R. J. Chem Phys Lett, 164, 57 (1989).
Graham, R. L.; Freed, K. F. J Chem Phys, 96, 1304 (1992).
Haase, F.; Ahlrichs, R. J Comput Chem, 14, 907 (1993).
Haque, A.; Kaldor, U. Chem Phys Lett, 117, 347 (1985a).
Haque, A.; Kaldor, U. Chem Phys Lett, 120, 261 (1985b).
Hayes, R. G. Magn Reson Chem 1999, 37, 583 (1999).
Head-Gordon, M. Mol Phys, 96, 673 (1999).
Helgaker, T.; Jaszunski, M,; Ruud, K. Chem Rev 1999, 99, 293 (1999).
Helgaker, T.; Jørgensen, P. Theor Chim Acta 1989, 75, 111 (1989).
Helgaker, T.; Jørgenson, P. Adv Quant Chem, 19, 183 (1988).
Hirao, K. Chem Phys Lett, 190, 374 (1992a).
Hirao, K. Chem Phys Lett, 196, 397 (1992b).
Hirao, K. Chem Phys Lett, 201, 59 (1993).
Hirao, K.; Hatano, Y. Chem Phys Lett, 111, 533 (1984).
Jezioroski, B.; Monkhorst, H. J. Phys Rev A 1982, 24, 1668 (1982).
Jörgensen, P.; Helgaker, T. J Chem Phys, 89, 1560 (1988).
Hirao, K. J Chem Phys, 83, 1433 (1985).
Koch, H.; Jörgenson, P. J Chem Phys, 98, 325 (1993).
Krylov, A. I. Ann Rev Phys Chem, 59, 433 (2008).
Kutzelnigg, W. J Chem Phys 1981, 77, 3081 (1981)
Lindgren, I. Phys Scr, 32, 291 (1985).
Lindgren, I.; Mukherjee, D. Phys Rep, 151, 93 (1987).
Manohar, P. U.; Pal, S. Chem Phys Lett, 438, 321 (2007a).
Manohar, P. U.; Pal, S., COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures presented at the International Conference on Computational Methods in Science and Engineering 2007b, AIP Conf Proc 2007, 963, 337
Manohar, P. U.; Vaval, N.; Pal, S. J Mol Struct THEOCHEM, 768, 91 (2006).
McDouall, J. J. W.; Peasley, K.; Robb, A. M. Chem Phys Lett, 148, 183 (1988).
McKellar, A. R. W. J Mol Spectrosc, 101, 186 (1983).
Monkhorst, H. J. Int J Quantum Chem, S11, 421 (1977).
Mukherjee, D. Pramana, 12, 203 (1979).
Mukherjee, D. Proc Ind Acad Sci, 96, 145 (1986a).
Mukherjee, D. Chem Phys Lett 1986, 125, 207 (1986b).
Mukherjee, D. Int J Quant Chem Symp, S20, 409 (1986c).
Mukherjee, D.; Mukherjee, P. K. Chem Phys Lett, 39, 325 (1979).
Mukherjee, D.; Pal, S. Adv Quantum Chem, 20, 291 (1989).
Nakatsuji, H.; Kitao, O.; Komori, M., Aspects of Many Body Effects In Molecules and Extended Systems, Lecture Notes in Chemistry; Vol. 50, edited by Mukherjee, D.; Springer-Verlag; Heidelberg, 1989, p101.
Nakatasuji, H.; Hirao, K. J Chem Phys, 68, 2053 (1978).
Nakatsuji, H.; Hirao, K J Chem Phys, 68, 2053 (1978).
Nakatsuji, H. Chem Phys Lett, 67, 324 (1979).
Neilsen, I. M. B. Chem Phys Lett, 255, 210 (1996).
Nooijen, M.; Bartlett, R. J. J Chem Phys, 102, 3629 (1995).
Nooijen, M.; Bartlett, R. J. J Chem Phys, 106, 6449 (1997a)
Nooijen, M.; Bartlett, R. J. J Chem Phys, 107, 6812 (1997b).
Nooijen, M.; Bartlett, R. J. J Chem Phys, 106, 6441 (1997c).
Osamura, Y.; Yamaguchi, Y.; Schaefer, H. F. J Chem Phys, 77, 383 (1982).
Pal, S. Phys Rev A, 39, 39 (1989).
Pal, S. Int J Quantum Chem, 41, 443 (1992).
Pal, S.; Rittby, M.; Bartlett, R. J.; Sinha, D.; Mukherjee, D. Chem Phys Lett, 137, 273 (1987).
Pal, S.; Rittby, M.; Bartlett, R. J.; Sinha, D.; Mukherjee, D. J Chem Phys, 88, 4357 (1988).
Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int J Quantum Chem Symp, S13, 225 (1979).
Reitz, H.; Kutzelnigg, W. Chem Phys Lett, 66, 11 (1979).
Salter, E. A.; Bartlett, R. J. J Chem Phys, 90, 1767 (1989).
Salter, E. A.; Trucks, G.; Bartlett, R. J. J Chem Phys, 90, 1752 (1989).
Shamasundar, K. R.; Asokan, S.; Pal, S. J Chem Phys, 120, 6381 (2004).
Sinha, D.; Mukhopadhyay, S.; Mukherjee, D. Chem Phys Lett, 129, 369 (1986).
Stanton, J. F.; Bartlett, R. J. J Chem Phys, 98, 7029 (1993).
Stanton, J. F.; Gauss, J. J Chem Phys, 101, 8938 (1994).
Szalay, P. Int J Quantum Chem, 55, 151 (1995).
Tobota, M.;Perera, S. A.; Musial, M.; Bartlett, R. J.; Nooijen, M.; Lee, J. S. J Chem Phys, 119, 10713 (2003).
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2010 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Bag, A., Bhattacharya, S., Pal, S. (2010). Static hyper-polarizability of open shell molecules computed at the FSMRCCSD level using constrained variational approach. In: Chaudhuri, R., Mekkaden, M., Raveendran, A., Satya Narayanan, A. (eds) Recent Advances in Spectroscopy. Astrophysics and Space Science Proceedings. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-10322-3_11
Download citation
DOI: https://doi.org/10.1007/978-3-642-10322-3_11
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-10321-6
Online ISBN: 978-3-642-10322-3
eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)