CCL: Strange angle
- From: "Mahmoud Ahmed Noamaan"
<Noamaan85%x%gmail.com>
- Subject: CCL: Strange angle
- Date: Mon, 30 Jul 2012 09:39:15 -0400
Sent to CCL by: "Mahmoud Ahmed Noamaan" [Noamaan85!A!gmail.com]
Dear All respectable CCL members,
I know that it may be trivial but I was surprised with the following
behavior. While doing a TS search the final output with normal termination show
in the optimized Parameters section the following
! A11 A(4,5,7) 126.9034 -DE/DX = 0.0 !
! A12 A(2,8,9) 110.5261 -DE/DX = 0.0!
! A13 L(8,9,10,6,-1) 199.1901 -DE/DX = 0.0!
! A14 L(8,9,10,6,-2) 223.1914 -DE/DX = 0.0!
! D1 D(5,1,2,3) 5.1951 -DE/DX = 0.0!
The A11 and D1 are normal angles and dihedral angels but for angle
A13 and A14 what is the meaning of the numbers 8,9,10,6,-1 we usually need 3
atom numbers to define an angle and 4 for dihedral so what is the need for 5
numbers and I wonder what are there meaning?
Thanks