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Manuscript Title: ASYTOP: a program for detailed analysis of gas phase magnetic resonance spectra of asymmetric top molecules.
Authors: T.J. Sears
Program title: ASYTOP
Catalogue identifier: ACDD_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 34(1984)123
Programming language: Fortran.
Computer: DEC VAX 11/730.
Operating system: VAX/VMS V3.6.
RAM: 376K words
Word size: 32
Peripherals: disc.
Keywords: Molecular physics, Gas phase free radical, Spectra, Hamiltonian operator, Hyperfine interaction, Magnetic resonance, Zeeman effect.
Classification: 16.2.

Nature of problem:
The rovibrational energy levels of an asymmetric top free radical are the eigenvalues of the effective molecular Hamiltonian operator for the electronic state in question. The matrix of the model Hamiltonian is constructed in a fully coupled, parity conserving basis and brought to diagonal form. The relevant eigenvalues and vectors are selected, and transition frequencies and electric dipole intensities calculated as a function of an applied magnetic field.

Hyperfine effects for only one nucleus of non-zero spin are included

Running time:
Depends on type of calculation requested and the complexity of the molecular problem in terms of nuclear and electron spin. A typical single data point for a molecule in a doublet electronic state and not containing a nucleus with non-zero spin requires approximately 25 sec of VAX 11/730 CPU time.