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Calculation of two-center one-electron molecular integrals with STOs

✍ Scribed by Jaime Fernández Rico; Rafael López; Miguel Paniagua; Guillermo Ramírez

Book ID
107745432
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
770 KB
Volume
64
Category
Article
ISSN
0010-4655

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📜 SIMILAR VOLUMES

Improved algorithm for the calculation o
Improved algorithm for the calculation of one-electron two-center integrals with STOs
✍ J. Fernández Rico; R. López; G. Ramírez 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 467 KB 👁 1 views

In a previous article (J. Fernandez Rico, R. Upez and G. Ramirez, J. Comp. Chem., 9, 790 (1988)) we have proposed the calculation of molecular integrals involving STOs by means of some recurrence relations which use two sets (h and H) of overlap integrals (basic matrices). In the present paper, we d

New translation method for STOs and its
New translation method for STOs and its application to calculation of two-center two-electron integrals
✍ Valerio Magnasco; Arnaldo Rapallo 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 216 KB 👁 1 views

The new translation method for Slater-type orbitals (STOs) previously tested in the case of the overlap integral is extended to the calculation of two-center two-electron molecular integrals. The method is based on the exact translation of the regular solid harmonic part of the orbital followed by t