Rational Design of atomic gaussian basis sets for Ab initio calculations of the dipole polarizabilities and hyperpolarizabilities. I. Optimized polarization sets for the first-row atoms from B to F

Zuev, M. B.; Nefediev, Sergey E.

doi:10.3233/jcm-2004-4322

Cited by 8 publications

(6 citation statements)

References 17 publications

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“…The choice of suitable basis sets for molecular property calculations is far from being a trivial matter49, 50. Although the construction of purpose‐oriented basis sets for polarizability calculations has been the object of several investigations51–55, there are no reliable criteria for the choice of basis sets in theoretical predictions of electric hyperpolarizabilities. Previous experience shows that for atoms56–59, diatomics60–62, triatomics63–65, and small polyatomics66–69, it is possible to design basis sets by systematically augmenting reliable substrates of GTFs.…”

Section: Computational Strategymentioning

confidence: 99%

The impact of health insurance status on stage at diagnosis of oropharyngeal cancer

Chen

Schrag

Halpern

et al. 2007

Cancer

109

126

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BACKGROUND.Although patients who have early‐stage oropharyngeal cancer can be treated with little impairment of function, the treatment of advanced disease can result in decreased quality of life and mortality. Patients without insurance and with other barriers to access to care may delay seeking medical attention for early symptoms, resulting in more advanced disease at presentation. In this study, the authors examined whether patients who had no insurance or who were covered by Medicaid insurance were more likely to present with advanced oropharyngeal cancer.METHODS.In this retrospective cohort study from the National Cancer Database from 1996 to 2003, patients with known insurance status who were diagnosed with invasive oropharyngeal cancer at Commission on Cancer facilities (n = 40,487) were included. Adjusted and unadjusted logistic regression models were used to analyze the likelihood of presenting with more advanced stage disease.RESULTS.After controlling for other sociodemographic characteristics, patients with advanced oropharyngeal cancer at diagnosis were more likely to be uninsured (odds ratio [OR], 1.37; 95% confidence interval [95% CI], 1.21–1.25) or covered by Medicaid (OR, 1.31; 95% CI, 1.19–1.46) compared with patients who had private insurance. Similarly, patients were most likely to present with the largest tumors (T4 disease) if they were uninsured (OR, 2.82; 95% CI, 2.46–3.23) or covered by Medicaid (OR, 2.95; 95% CI, 2.63–3.31). They also were more likely to present with the greatest degree of lymph node involvement (N3) if they were uninsured (OR, 2.06; 95% CI, 1.76–2.40) or covered by Medicaid (OR, 1.66; 95% CI, 1.45–1.90).CONCLUSIONS.Individuals who lacked insurance or had Medicaid coverage were at the greatest risk for presenting with advanced oropharyngeal cancer. In the current study, the results for the Medicaid group may have been influenced by the postdiagnostic enrollment of uninsured patients. Insurance coverage appeared to be a highly modifiable predictor of cancer stage. The findings indicated that it is important to consider the impact of insurance coverage on disease stage at diagnosis and associated morbidity, mortality, and quality of life. Cancer 2007. © 2007 American Cancer Society.

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Section: Computational Strategymentioning

confidence: 99%

The impact of health insurance status on stage at diagnosis of oropharyngeal cancer

Chen

Schrag

Halpern

et al. 2007

Cancer

109

126

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“…Thus, it is both instructive and useful to accumulate experience on the performance of DFT methods on various classes of molecular properties41–46. We have given particular attention to the choice of suitable basis sets as this is a problem of capital importance in electric (hyper)polarizability predictions47–51.…”

Section: Introductionmentioning

confidence: 99%

An ab initio study of CX₃‐substitution (X = H, F, Cl, Br, I) effects on the static electric polarizability and hyperpolarizability of diacetylene

Karamanis

Maroulis

2010

J of Physical Organic Chem

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We report a systematic ab initio and density functional theory (DFT) study of the electric properties of the X3CC≡CC≡CH (X = H, F, Cl, Br, and I) sequence of substituted diacetylenes. We rely on finite‐field Møller–Plesset perturbation theory and coupled‐cluster calculations with large, flexible basis sets. Our best values at the second‐order Møller–Plesset perturbation theory level for the mean dipole polarizability and second hyperpolarizability are $\overline {{\alpha} } $/e2aE = 64.46 (CH3), 65.59 (CF3), 110.11 (CCl3), 138.90 (CBr3), 184.98 (CI3) and $\overline {{\gamma} } $/e4aE = 21020 (CH3), 13469 (CF3), 32708 (CCl3), 57599 (CBr3), and 105251 (CI3). For comparison, the analogous MP2 values for diacetylene [P.Karamanis and G.Maroulis, Chem. Phys. Lett. 2003, 376, 403.] are $\overline {{\alpha} } $/e2aE = 49.17, and $\overline {{\gamma} } $/e4aE = 16227. For the mean first hyperpolarizability we report $\overline {{\beta} } $/e3aE = −205.8 (CH3), −55.7 (CF3), 120.8 (CCl3), 443.8 (CBr3), and 725.4 (CI3). Copyright © 2010 John Wiley & Sons, Ltd.

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“…However, the basis set was contracted as a valence‐double‐zeta basis set and the polarization functions were added with the exponents adjusted to minimize the HF atomic energy in the presence of an electric field ( z = 0.01 a.u.) . This basis set is assigned as a valence‐double‐zeta‐polarized basis set (VDZP).…”

Section: Theoretical Methodologymentioning

confidence: 99%

NLO‐X (X = I–III): New Gaussian basis sets for prediction of linear and nonlinear electric properties

Paschoal

Costa

Santos

2014

Int J of Quantum Chemistry

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New adjusted Gaussian basis sets are proposed for first and second rows elements (H, B, C, N, O, F, Si, P, S, and Cl) with the purpose of calculating linear and mainly nonlinear optical (L-NLO) properties for molecules. These basis sets are new generation of Thakkar-DZ basis sets, which were recontracted and augmented with diffuse and polarization extrabasis functions. Atomic energy and polarizability were used as reference data for fitting the basis sets, which were further applied for prediction of L-NLO properties of diatomic, H 2 , N 2 , F 2 , Cl 2 , BH, BF, BCl, HF, HCl, CO, CS, SiO, PN, and polyatomic, CH 4 , SiH 4 , H 2 O, H 2 S, NH 3 , PH 3 , OCS, NNO, and HCN molecules. The results are satisfactory for all electric properties tested; dipole moment (m), polarizability (a), and first hyperpolarizability (b), with an affordable computational cost. Three new basis sets are presented and called as NLO-I (ADZP), NLO-II (DZP), and NLO-III (VDZP). The NLO-III is the best choice to predict L-NLO properties of large molecular systems, because it presents a balance between computational cost and accuracy. The average errors for b at B3LYP/NLO-III level were of 8% for diatomic molecules and 14% for polyatomic molecules that are within the experimental uncertainty.

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Rational Design of atomic gaussian basis sets for Ab initio calculations of the dipole polarizabilities and hyperpolarizabilities. I. Optimized polarization sets for the first-row atoms from B to F

Cited by 8 publications

References 17 publications

The impact of health insurance status on stage at diagnosis of oropharyngeal cancer

The impact of health insurance status on stage at diagnosis of oropharyngeal cancer

An ab initio study of CX₃‐substitution (X = H, F, Cl, Br, I) effects on the static electric polarizability and hyperpolarizability of diacetylene

NLO‐X (X = I–III): New Gaussian basis sets for prediction of linear and nonlinear electric properties

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Rational Design of atomic gaussian basis sets for Ab initio calculations of the dipole polarizabilities and hyperpolarizabilities. I. Optimized polarization sets for the first-row atoms from B to F

Cited by 8 publications

References 17 publications

The impact of health insurance status on stage at diagnosis of oropharyngeal cancer

The impact of health insurance status on stage at diagnosis of oropharyngeal cancer

An ab initio study of CX3‐substitution (X = H, F, Cl, Br, I) effects on the static electric polarizability and hyperpolarizability of diacetylene

NLO‐X (X = I–III): New Gaussian basis sets for prediction of linear and nonlinear electric properties

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An ab initio study of CX₃‐substitution (X = H, F, Cl, Br, I) effects on the static electric polarizability and hyperpolarizability of diacetylene