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Manuscript Title: A program to generate the symmetry-adapted rotational eigenfunctions and energy levels for asymmetric top molecules.
Authors: A. Jain, D.G. Thompson
Program title: ASYMTOP
Catalogue identifier: ACFD_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 30(1983)301
Programming language: Fortran.
Computer: VAX 11/780.
Operating system: VMS.
RAM: 3K words
Word size: 32
Keywords: Structure, Symmetry operation, Rotational eigenfunction, Energy levels, Asymmetric top, Irreducible Representation, Moment of inertia, Point group, Eulerian angles, Space-fixed axes, Molecule-fixed axes, Angular momentum.
Classification: 16.1.

Revision history:
Type Tit le Reference
correction 000A CORRECTION 18/10/84 See below

Nature of problem:
Symmetry-adapted rotational eigenfunctions and energy levels are generated using symmetry properties of an asymmetric top molecule for any given value of the angular momentum quantum number J.

Solution method:
The rotational eigenfunctions of an asymmetric top are expanded in terms of symmetry-adapted symmetric top functions. The total Hamiltonian matrix of the rotational motion of the molecule is split into four submatrices according to the point group properties of the asymmetric top. The resulting secular equations corresponding to each irreducible representation (IR) of the point group are solved as usual to give eigenvalues and eigenvectors. These eigenvalues (energy levels) and eigenvectors (expansion coefficients) are then classified according to their IR and the submatrix.

Restrictions:
The program can take J up to 7, but for J>7, the program can easily be modified.

Running time:
About 2s for J=4(IJ=1) on VAX11/780 system.

CORRECTION SUMMARY
Manuscript Title: A program to generate the symmetry-adapted rotational eigenfunctions and energy levels for asymmetric top molecules. (C.P.C. 30(1983)301).
Authors: A. Jain, D.G. Thompson
Program title: 000A CORRECTION 18/10/84
Catalogue identifier: ACFD_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 34(1985)427
Classification: 16.1.