@article { ISI:000260533000029,
	title = {Noniterative density functional response approach: application to nonlinear optical properties of p-nitroaniline and its methyl-substituted derivatives},
	journal = {Journal of Physical Chemistry A},
	volume = {112},
	number = {44},
	year = {2008},
	month = {NOV},
	pages = {11266-11272},
	publisher = {AMER CHEMICAL SOC},
	address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
	abstract = {<p>We report the effect of substitution, position of the substituent, and the symmetry on the nonlinear optical properties of p-nitroanline (PNA) and its derivatives using our implementation of the noniterative approximation of couple-perturbed Kohn-Sham (CPKS) equation in the deMon2k. Dipole moment, static polarizability, and first hyperpolarizability of these pi-conjugated donor-acceptor organic derivatives of PNA and its methyl-substituted analogs are calculated using our method at different exchange correlation functionals, namely, BP86, BPW91, and BLYP, using 6-31++G** basis set. A comparison of results obtained by our method with those obtained by MP2 (finite-field perturbation) method is presented in this paper. The effect of optical gap on charge transfer and subsequently on polarizabilities has been illustrated.</p>},
	issn = {1089-5639},
	doi = {10.1021/jp806204q},
	author = {Sophy, K. B. and Shedge, Sapana V. and Pal, Sourav}
}
