Running fcartp_setup
The goal of the normal mode analysis is to have a good force field including the off-diagonal interaction force constant terms. The force field is scaled in
fcartp by non-linear least squares fitting to data. The data consist of frequencies generated by both infrared and Raman experiments. Care must taken to ensure that all of the frequencies entered are fundamental vibrational frequencies (rather than overtone or combination bands).Setting up the input file with fcartp_setup
First we set up the input file for fcartp.
The dialog goes as follows
ENTER THE FILE NAME OF THE B-MATRIX
h2o_631g.umat
ENTER THE OUTPUT FILE NAME
h2o_631g.fcartp_inp
ENTER THE NAME OF THE MOLECULE
H2O
ENTER THE NUMBER OF SYMMETRY BLOCKS
2
ENTER THE OPTION NUMBER OF THE DESIRED COMMANDS
FPERT -1
SCALE -2
PLOTFILE -3
CYCLE -4
BLOCKS -5
JACOBIAN -6
PRINT -7
ALL OPTIONS -8
FINISH -0
INPUT OPTION
8
ENTER NUMBER OF CYCLES (DEFAULT=11)
11
ENTER NUMBER OF JACOBIANS (DEFAULT=1)
1
PRINT SPACINGS REFERS TO THE DETAIL IN THE OUTPUT
1 - MINIMAL OUTPUT
2 - MEDIUM OUTPUT
3 - MAXIMAL OUTPUT
3
ENTER THE MASS OF EACH ATOM USING THE BMAT ORDERING
16
1
1
ENTER THE NUMBER OF ISOTOPOMERS
2
ENTER THE MASS OF EACH ATOM IN THE FIRST ISOTOPOMER USING THE BMAT ORDERING
16
2
2
THE NUMBER OF BLOCKS=4
THE SCALE FACTORS USED IN FCARTP CAN BE APPLIED
TO CLASSES OF FORCE CONSTANTS IN THE MATRIX
ENTER THE NUMBER OF SCALE FACTORS TO BE USED
CHOOSE FROM THE FOLLOWING OPTIONS
AMPA -1
ANAL -2
ESTI -3
MIXE -4
ALL OPTIONS -5
FINISH -0
(ALWAYS INCLUDE OPTION 1)
INPUT OPTION
1
INPUT OPTION
3
INPUT OPTION
0
ENTER THE SYMMETRY OF THE BLOCK
A1
ENTER THE NUMBER OF SYMMETRY COORDINATES
2
ENTER THE NUMBER OF FREQUENCIES TO BE ENTERED
FOR THE IRREDUCIBLE REPRESENTATION A1
2
ENTER THE EXPERIMENTAL FREQUENCIES IN CM-1
INPUT FREQUENCY NUMBER 1
1595.00
INPUT FREQUENCY NUMBER 2
3657.00
FOR ISOTOPOMER NUMBER 1
ENTER THE FREQUENCIES IN THE SAME ORDER AS ABOVE
INPUT FREQUENCY NUMBER 1
1178.00
INPUT FREQUENCY NUMBER 2
2671.00
ENTER THE SYMMETRY OF THE BLOCK
B2
ENTER THE NUMBER OF SYMMETRY COORDINATES
1
ENTER THE NUMBER OF FREQUENCIES TO BE ENTERED
FOR THE IRREDUCIBLE REPRESENTATION B2
1
ENTER THE EXPERIMENTAL FREQUENCIES IN CM-1
INPUT FREQUENCY NUMBER 1
3657.00
FOR ISOTOPOMER NUMBER 1
ENTER THE FREQUENCIES IN THE SAME ORDER AS ABOVE
INPUT FREQUENCY NUMBER 1
2788.00