|
631. FCARTP: A Series of Programs Used to Generate a
Predicted Set of Fundamental Vibrational Frequencies
by William B. Collier, Department of Chemistry, Oral
Roberts University, Tulsa, Oklahoma 74171
The method can be summarized as follows. First, a
force constant matrix in Cartesian coordinates is
generated using a suitable molecular orbital program or
other method. Second, from the structure of the
molecule a B matrix is calculated and used as input to
the FCARTP program. Lastly, FCARTP reads the Cartesian
F matrix file and its main input file to obtain all the
input data necessary to complete the calculations and
produce a set of predicted fundamental vibrational
frequencies. Version 1.10 of FCARTP has the capability
of:
1. Calculating thefundamentalvibrational
frequencies of a molecule or series of molecules or
molecular symmetry blocks after scaling (or not
scaling) the input Cartesian F matrix according to the
method of Pulay, et al., J.A.C.S., 101, 2550 (1979);
J. Chem. Phys., 72, 3999 (1980).
2. Adjusting the user-specified scale factors
according to the method of nonlinear least squares so
that the predicted frequencies of the scaled molecular
orbital calculated Cartesian F matrices are minimized
with respect to user-entered and weighted experimental
vibrational frequencies.
3. Calculating the Cartesian components of and the
total intensity of each vibration from user-inputted
Cartesian dipole derivatives calculated from the AMPAC
molecular orbital program or others.
4. Calculating and printing the scaled and adjusted
molecular F matrix in internal coordinates for each
molecule entered, the potential energy distribution of
each vibrational frequency calculated, the Cartesian
vibrational displacements of each vibration
calculated, the initial and final adjusted scale
factors, and various other spectroscopic quantities
and matrices of interest.
5. Performing overlay isotopic calculations and
refining scale factors for an isotopic set of
vibrational frequencies.
6. Providing instructions for modifying matrices for
use in FCARTP.
7. Giving specific line by line instructions for
modifying QCPE 506 (AMPAC) and BMAT. FOR of QCPE 342
to provide the user with the necessary Cartesian F
matrices and B matrices needed for input into the
program.
Lines of Code: 5235
FORTRAN 77 (VAX)
| 
