4.2.43. QUATER

4.2.43.1. Dependencies

The QUATER is free-standing and does not depend on any other program.

4.2.43.2. Files

4.2.43.2.1. Input files

The calculation of vibrational wave functions and spectroscopic constants uses no input files (except for the standard input).

4.2.43.3. Input

This section describes the input to the QUATER program in the Molcas program system. The program name is

&QUATER

4.2.43.3.1. Keywords

NOROtation

No rotation is performed by the program. Only the rotation matrix is printed out.

NOTRanslation

No translation is performed by the program.

DEBUg

Turn on DEBUG printout

AXIS

Define the old frame of reference

NEWAxis

Define the new frame of reference

GEO1

Define the first geometry

GEO2

Define the second geometry

XYZ1

Define the origin and two axes for the orientation of the first geometry by the index of three atoms of this geometry.

XYZ2

Define the origin and two axes for the orientation of the second geometry by the index of three atoms of this geometry.

END

End of input

QUATER will perform a vib-rot analysis and compute spectroscopic constants.

4.2.43.3.2. Input example

&QUATER

GEO1
   19
titre
 C     0.000000     0.000000     0.000000
 O     0.000000     0.000000     1.400000
 H     0.895670     0.000000     1.716663
 C    -0.683537    -1.183920    -0.483333
 H    -0.513360     0.889165    -0.363000
 C    -0.683537    -1.183920    -1.933333
 H    -0.170177    -2.073085    -0.120333
 H    -1.710256    -1.183920    -0.120333
 C     0.683537    -1.183920    -2.416667
 H    -1.196896    -2.073085    -2.296333
 H    -1.196896    -0.294755    -2.296333
 C     1.367073     0.000000    -1.933333
 H     1.196896    -2.073085    -2.053667
 H     0.683537    -1.183920    -3.505667
 C     1.367073     0.000000    -0.483333
 H     2.393792     0.000000    -2.296333
 H     0.853714     0.889165    -2.296333
 H     1.880433    -0.889165    -0.120333
 H     1.880433     0.889165    -0.120333
END
GEO2
   23
titre
 C     0.000000     0.000000     0.000000
 H     0.000000     0.000000     1.089000
 C     1.367075     0.000000    -0.483328
 H    -0.334267    -0.970782    -0.363000
 C     1.367081     0.000000    -1.933328
 H     1.880433     0.889165    -0.120326
 H     1.880433    -0.889165    -0.120326
 C     0.683546     1.183920    -2.416664
 H     2.393801     0.000000    -2.296324
 H     0.853722    -0.889165    -2.296330
 C    -0.683529     1.183920    -1.933336
 H     1.196904     2.073085    -2.053662
 O     0.683551     1.183920    -3.816664
 C    -0.683535     1.183920    -0.483336
 H    -1.196887     2.073085    -2.296338
 H    -1.196887     0.294755    -2.296338
 O    -0.023570     2.327015    -0.016667
 H    -1.710255     1.183920    -0.120340
 H     0.237132     1.957142    -4.132332
 C    -0.023576     2.327015     1.383333
 H     0.489783     3.216180     1.746335
 H    -1.050296     2.327015     1.746329
 H     0.489783     1.437850     1.746335
END
XYZ1
15 12 9
XYZ2
11 14 1
END

This input will perform the alignment of the second geometry (GEO2) on the first one (GEO1). Atom number 11 (C11) of the second geometry will be moved to the position of atom number 15 of the first geometry (C15). The vector C11 C14 in GEO1 will be aligned with the vector C15 C12 of GEO1. Finally the plane 11 14 1 of GEO1 will be aligned with the plane 15 12 9 of GEO2.