Programs in Physics & Physical Chemistry
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|Manuscript Title: A program for computing magnetic dipole and electric quadrupole hyperfine constants from MCHF wavefunctions.|
|Authors: P. Jonsson, C.-G. Wahlstrom, C.F. Fischer|
|Program title: MCHF_HFS|
|Catalogue identifier: ACLE_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 74(1993)399|
|Programming language: Fortran.|
|Computer: VAX 11/780.|
|Operating system: VMS, ULTRIX, Sun UNIX.|
|RAM: 210K words|
|Word size: 32|
|Keywords: Atomic physics, Structure, Hyperfine structure, A factor, B factor, Orbital term, Spin-dipole term, Fermi contact term, Electric quadrupole term, Mchf calculation, Ci calculation.|
|ACBB_v1_0||MCHF-LSTR AND MCHF_LSJTR||CPC 64(1991)501|
Nature of problem:
The atomic hyperfine splitting is determined by the hyperfine interaction constants AJ and BJ . In strong external magnetic fields, where J is no longer a good quantum number, the splitting is also affected by the off-diagonal hyperfine constants AJ,J-1, BJ,J-1 and BJ,J-2 [2,3,4]. This program calculates the hyperfine constants using an electronic wavefunction generated with the MCHF or MCHF_CI programs of Froese Fischer .
The electronic wavefunction, Psi, for a state labelled gammaJ can be expanded in terms of configuration state functions, Psi = Sigmaj (cj Phi(gammaj *Lj *Sj *J). The hyperfine constants can then generally be calculated as Sigmaj,k (cj ck coef(j,k)(gammaj *Lj *Sj ||T**(K)|| gammak *Lk *Sk)) where T**(K) is a spherical tensor operator of rank Kappa. Evaluation of the reduced matrix element between arbitrarily LS coupled configurations is done by an extended version of the program TENSOR originally written by Robb [6,7,8].
The orthogonality constraints are relaxed only within the restrictions described in , giving rise to at most two overlap integrals multiplying the one-electron active radial integral. Any number of s-, p-, or d-electrons are allowed in a configuration subshell, but no more than two electrons in a subshell with l>=3. If l>=4, the LS term for the subshell is restricted to those allowed for l=4. Only the subshells outside a set of closed subshells common to all configurations need to be specified. A maximum of 5 (five) subshells (in addition to common closed subshells) is allowed. This restriction may be removed by changing dimension statements and some format statements.
The program allows for a limited degree of non-orthogonality between orbitals in the configuration state expansion.
The CPU time required for the test cases is 0.1 seconds for the first and 0.19 seconds for the second on a SUN SPARC-station 330.
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