Calculation of many-centre two-electron molecular integrals with STO
✍ Scribed by J. Fernández Rico; R. López; I. Ema; G. Ramírez
- Book ID
- 108314555
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 457 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0010-4655
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📜 SIMILAR VOLUMES
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
Fourier transform method for calculation of atomic and molecular two-centre integrals is programmed in Fortran, using algebraic manipulation techniques. The subroutines can be directly included in numerical codes and provide efficient and general methods for the calculation of two-centre integrals f