𝔖 Bobbio Scriptorium
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Effect of basis sets on ab initio SCF calculations of molecular hardness

✍ Scribed by S. Nath; A.B. Sannigrahi; P.K. Chattaraj


Book ID
113258577
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
377 KB
Volume
306
Category
Article
ISSN
0166-1280

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The free base porphin molecule has been studied with ab initio SCF calculations, using basis sels ranging in size from minimal to triple-c with double polarization (TZZP). For the purpose of analyzing core level XPS binding energies, a double-c basis set is converged to about 0.1 eV. In contrast, mi

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Near HF energies un be obtained with smallGT0 basis sets and optimized functions in the centers of chemical bonds. Energy differences, force constants and charge distributions remein aknost unchangtxl, if the number of gaus- sian functions representing the cusp at the nuclei is reduced drastically.