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556. RPAC:Electronic Excitation Properties and
Nuclear Shielding in the Random Phase Approximation
System (Version 8.2)
by Thomas D. Bouman, Department of Chemistry, Southern
Illinois University, Edwardsville, Illinois 62026 and
Aage E. Hansen, Department of Physical Chemistry, H. C.
írsted Institute, DK-2100 Copenhagen í, Denmark
RPAC 8.2 is a major revision of QCPE 459. The program
is a post-SCF package that computes electronic
excitation energies, oscillator and rotatory strengths,
transition densitiesand excitation charge
rearrangements, and nuclear magnetic shielding tensors.
In addition, it provides analyses in molecular
structural terms and graphic output for these
quantities. The following are among the features
provided:
* Excitation energies and intensities are calculated
in the RPA method which gives the correct linear
response of a Hartree-Fock ground state. STA, TDA,
A+ methods are also available. No restrictions on
the number of configurations in the calculation of
the lowest excitations are set.
* Changes in properties upon excitation may be
computed in the same methods; and plots of orbitals,
charge densities, transition densities, and charge
rearrangement densities may be generated using the
Jorgensen-Salem routines.
* NMR shielding tensors are calculated in the LORG
method, which is a CHF variant where the use of
distributed origins greatly reduces basis-set errors.
Standard CHF is also available.
* Analyses of the electronic intensities and NMR
shieldings include decomposition into bond and bond-
bond terms. Rotatory strengths may be analyzed into
terms mimicking Kirkwood's theory of optical
activity.
* NMR calculations and the various analyses require
localized orbitals. Foster-Boys localization is
provided for occupied orbitals, with optional
localization block-by-block; virtual orbitals may be
localized by maximizing transition moments involving
localized occupied orbitals.
* Output from a closed-shell Hartree-Fock
calculation is required.Detailed interfacing
instructions with an SCF package are given, and a
sample interface to Gaussian 80 is provided.
* Input options are selected by keyword.
* The program system has been designed for easy
portability to non-IBM machines.
* Graphics routines download files to a PC for
generating actual plotter commands. Calcomp and HP-
GL interfaces are provided.
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References:
Aa. E. Hansen and T. D. Bouman, J. Am. Chem. Soc., 107,
4828 (1985).
Aa. E. Hansen and T. D. Bouman, J. Chem. Phys., 82,
5035 (1985).
T. D. Bouman, Aa. E. Hansen, B. Voigt and S. Rettrup,
Int. J. Quantum Chem., 23, 595 (1983).
Aa. E. Hansen and T. D. Bouman, Adv. Chem. Phys., 44,
545 (1980).
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NOTE:This system is distributed on an UNLABELED
multifile tape in BLKSIZE = 4000.
FORTRAN 77 (IBM VS FORTRAN and MICROSOFT FORTRAN)
Lines of Code: 25,400
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