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Manuscript Title: Rotation of real spherical harmonics. | ||

Authors: J.R. Alvarez Collado, J. Fernandez Rico, R. Lopez, M. Paniagua, G. Ramirez | ||

Program title: ROTAR | ||

Catalogue identifier: ABHI_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 52(1989)323 | ||

Programming language: Fortran. | ||

Computer: IBM-4381/14. | ||

Operating system: VM/SP RELEASE 4. | ||

RAM: 48K words | ||

Word size: 32 | ||

Keywords: General purpose, Rotation group, Real spherical Harmonics, Multipolar expansions, Molecular integrals With slater basis, Molecular electronic, Density. | ||

Classification: 4.1. | ||

Revision history: | ||

Type | Tit
le | Reference |

correction | 000A CORRECTION 02/05/90 | See below |

Nature of problem:Given a certain coordinate system and the Eulerian angles, the program provides the rotation matrices needed for transforming real normalized spherical harmonics defined in the first system to those of the second one. | ||

Solution method:The rotation is defined by the Eulerian angles Alpha, Beta and Gamma. The rotation matrices for the real harmonics are obtained from those of the complex ones. The latter are obtained by using recurrence and symmetry relations. | ||

Restrictions:There are several definitions of real harmonics depending on the chosen phases and normalization factors. The rotation is referred to the harmonics as defined in text. | ||

Running time:0.5 sec. (IBM-4381/14) for the test deck (including input/output time). However, it is very important to consider the CPU time without the printing and test of the rotation matrices. In this case, we obtain 7.2 *10**-3 sec. for the calculation of all the rotation matrices from a value of l=0 up to a value l=6 (test deck), or 4.4*10**-2 sec. when calculating all the rotation matrices up to l=12. | ||

CORRECTION SUMMARY | ||

Manuscript Title: Rotation of real spherical harmonics. (C.P.C. 52(1989)323). | ||

Authors: J.R. Alvarez Collado, J. Fernandez Rico, R. Lopez, M. Paniagua, G. Ramirez | ||

Program title: 000A CORRECTION 02/05/90 | ||

Catalogue identifier: ABHI_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 62(1991)162 | ||

Classification: 4.1. |

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