Overview of NCA programs
Format conversion program takes the Cartesian force constants and dipole derivatives from the Gaussian checkpoint file and converts them to a format that is read by fcartp.
File types listed by the extension
Obtain data from the fchk file
fchk = formatted Gaussian checkpoint file
Input files for fmat_setup
fc = Cartesian force constant input file
dd = dipole derivative input file
Output file generated by fmat_setup
fmat = output file with fcartp format
Obtain the Cartesian force constants from the fchk file and write them to cmat.
Obtain the dipole derivatives from the fchk fild and write them to dd
Run fmat_setup and name the output file with an fmat extension
Generate an input file for the program bmat. Use the optimized geometry coordinates from the Gaussian output file. If symmetry was used in the Gaussian calculation be sure to use the standard orientation and not the input orientation. The internal coordinate definitions are input in this program.
File types listed by extension
Input file
coord = geometry optimized coordinates
Output file
bin = bmat input file
uin = umat input file
Create the B-matrix
File types listed by extension
Input file
bin = the input file for the bmat program
uin = the input file for the umat program
Output file
bmat = the B-matrix file
Set up the input file for the fcartp program. The B-matrix is used as input. The frequencies are input for fitting fcartp.
File types listed by extension
bmat = the B-matrix input file for this program
fci = the fcartp input file
fcartp
Fit the scaled F-matrix using the Pulay scaling algorithm.
Flow chart