Some considerations about Gaussian basis sets for electric property calculations

Arruda, Priscilla M.; Neto, A. Canal; Jorge, F.E.

doi:10.1002/qua.21934

Cited by 21 publications

(19 citation statements)

References 53 publications

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“…For the NLO‐X basis sets, the largest error was 23% at B3LYP/NLO‐III level for H 2 O molecule and 46% at B3LYP/NLO‐V level for PH 3 molecule. The quality of this results were the same as reported by Jorgensen and coworkers . using much larger AQZP1 basis set ([5s4p3d2f] for H, [7s5p4d3f2g] for Li‐Ne, and [10s7p4d3f2g] for Na‐Ar) at CCSD(T) level ( α = 16.39 a.u.…”

Section: Resultssupporting

confidence: 80%

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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Section: Resultssupporting

confidence: 80%

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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“…Many computational schools have reported significant work in the direction of basis set construction [42][43][44] and testing of their performance. The construction of purpose-oriented basis sets has attracted particular attention [45][46][47][48][49]. Early work by Dykstra and coworkers [50,51] or Spackman [52] has elucidated many important aspects of the performance of basis sets in electric property calculations.…”

Section: Electric Properties Of Atoms Molecules and Clusters Basicmentioning

confidence: 99%

Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives

Maroulis

2012

Structure and Bonding

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We have examined the predictive capability of density functional theory methods in calculations of electric polarizability and hyperpolarizability. We have focused on test cases belonging to three high-priority classes of molecular systems: "soft" metal clusters, novel types of compounds, and weakly bonded molecules. The performance of theoretical methods over arbitrary collections of molecular properties can be analyzed and classified by the introduction of a new methodology based on graph theoretic considerations and pattern recognition techniques.

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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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Some considerations about Gaussian basis sets for electric property calculations

Cited by 21 publications

References 53 publications

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

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

Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives

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

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