Development and augmentation of more compact basis sets free of variational prolapse for relativistic calculations

• Grant number: 22/05138-0
• Support Opportunities: Regular Research Grants
• Start date: August 01, 2022
• End date: July 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Roberto Luiz Andrade Haiduke
• Grantee: Roberto Luiz Andrade Haiduke
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil

Abstract

New basis sets of small / medium size without variational prolapse, which is a problem associated to an improper description of the innermost region close to the nuclei, are being developed by our research group to be implemented within the four-component relativistic formalism (from hydrogen through element 118). At this point, the primitive functions have already been generated for the initial part of the periodic table (until radon). However, the development of primitive functions must be completed for the heavy / super-heavy elements of period 7 and, in addition, all the basis sets should be augmented with diffuse and polarization functions. Therefore, double- and triple-zeta quality sets will be provided. After that step, during the final stage of this process, there is the need for a comparative performance evaluation in order to attain a validation with respect to the calculation of trivial properties (potential energy curves, equilibrium geometries, dipole moments, vibrational frequencies and energy changes) and also of those quantities that are recognized by a high sensitivity to relativistic treatments (electric field gradients at the nuclear positions). (AU)

Scientific publications

(4)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

SOUSA, JULIELSON DOS SANTOS; GUSMAO, ERIOSVALDO FLORENTINO; DIAS, ANNE KELLEN DE NAZARE DOS REIS; HAIDUKE, ROBERTO LUIZ ANDRADE. Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple-ζ Quality for s- and p-Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 20, n. 22, p. 8-pg., 2024-11-14. (22/05138-0)

DIAS, ANNE KELLEN DE NAZARE DOS REIS; SOUSA, JULIELSON DOS SANTOS; GUSMAO, ERIOSVALDO FLORENTINO; HAIDUKE, ROBERTO LUIZ ANDRADE. Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for francium through oganesson. THEORETICAL CHEMISTRY ACCOUNTS, v. 144, n. 4, p. 8-pg., 2025-04-01. (22/05138-0)

FARIA, SERGIO H. D. M.; HAIDUKE, ROBERTO L. A.. Theoretical investigation of the energy transmission mechanism in phthalocyanine-benzimidazole photosensitizers used for singlet oxygen generation. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1249, p. 12-pg., 2025-05-12. (22/05138-0)

MARTINS FILHO, PAULO EDUARDO CAVALCANTI; HAIDUKE, ROBERTO LUIZ ANDRADE. A Charge-Charge Flux-Dipole Flux Analysis of Simple Molecular Systems with Halogen Bonds. Journal of Physical Chemistry A, v. 128, n. 11, p. 14-pg., 2024-03-08. (22/05138-0)