Abstract Title
Comparison of DFT Basis Sets for Organic Dyes
Additional Funding Sources
The project described was supported by the National Science Foundation via the Research Experience for Undergraduates Site: Materials for Society (Award No. 1950305) and by the Micron School of Materials Science & Engineering at Boise State University.
Abstract
Time-Dependent Density Functional Theory (TD-DFT) is a fledging field that has come into the mainstream scientific field only 20-30 years ago and has been growing aggressively since. Leveraging the power of computing resources, we can perform TDDFT to predict the excited-state properties of materials. Recently there has been a significant amount of work done on cyanine and squaraine dyes due to their potential applications for organic photovoltaics, non-linear optics, and quantum information systems. In this work, we performed DFT and TD-DFT with different basis sets to estimate the transition dipole moments and static dipole differences of substituted squaraine and Cy5 dyes. The substituents used are Cl, OCH3, NO2, (NO2)2, and NCH3. The basis sets used are Lanl2DZ (DZ), Lanl2MB (MB) and 6-31+G(d,p) (G6 has been used extensively). We found that the G6 basis set works well for substituents from the first 3 rows of the periodic table but is unable to consider heavier atoms. The MB and DZ basis sets can considered nearly all every element. Our results also showed that the DZ basis set give results that are close to the G6 basis set.
Comparison of DFT Basis Sets for Organic Dyes
Time-Dependent Density Functional Theory (TD-DFT) is a fledging field that has come into the mainstream scientific field only 20-30 years ago and has been growing aggressively since. Leveraging the power of computing resources, we can perform TDDFT to predict the excited-state properties of materials. Recently there has been a significant amount of work done on cyanine and squaraine dyes due to their potential applications for organic photovoltaics, non-linear optics, and quantum information systems. In this work, we performed DFT and TD-DFT with different basis sets to estimate the transition dipole moments and static dipole differences of substituted squaraine and Cy5 dyes. The substituents used are Cl, OCH3, NO2, (NO2)2, and NCH3. The basis sets used are Lanl2DZ (DZ), Lanl2MB (MB) and 6-31+G(d,p) (G6 has been used extensively). We found that the G6 basis set works well for substituents from the first 3 rows of the periodic table but is unable to consider heavier atoms. The MB and DZ basis sets can considered nearly all every element. Our results also showed that the DZ basis set give results that are close to the G6 basis set.