[molpro-user] attempting to define a jacobi coordinate system: zmat error
mario
tacconi at caspur.it
Tue May 3 16:03:55 BST 2005
Ok, that's the end of the story. Actually, an happy end. This z-matrix
works fine for me:
!
! center of mass coordinate system
!
***, hf calculation
geometry={ang;
q1;
q2,q1,1.00;
n,q1,rn,q2,90.0;
h,q1,rh,q2,90.0,n,180.0;
he,q1,R,h,theta(i),q2,0;
}
r=1.0803 ANG
rn=r * 1/16
rh=r * 15/16
R=4.000 ANG
theta=[10., 60., 90. ,120., 170.]
basis=vdz
DO i=1,#theta
hf;wf,8,1,2;
moldenDump='$i.mld'
put, molden, $moldenDump
ENDDO
I found that the main problem was the dihedral angles definition. Now
the z-matrix is ok and finally I can scan the PES in jacobi coordinates.
Thank you all, very (very) much!
Best wishes,
Mario
More information about the Molpro-user
mailing list