CCL:G: how to freeze in gaussian
- From: "kiran k" <kd2f[-]mtmail.mtsu.edu>
- Subject: CCL:G: how to freeze in gaussian
- Date: Tue, 15 Dec 2015 14:15:49 -0500
Sent to CCL by: "kiran k" [kd2f..mtmail.mtsu.edu]
Dear CCLusers,
Could anyone suggest how to find interaction energy between formaldehyde and
fluoride ion in gaussian using z-matrix, by keeping the distance constant.
After the calculation, the distance changed. Here is my example input look
like
----------------------------------------------------------------------
#P B3LYP/6-31+G* opt Test
Geometry Optimization
-1 1
C
O 1 r2
F 1 r3 2 a3
H 1 r4 2 a4 3 d4
H 1 r5 2 a5 3 d5
Variables:
r2= 1.2246
a3= 90.00
r4= 1.1017
a4= 122.24
d4= 354.18
r5= 1.1017
a5= 122.24
d5= 174.18
constant:
r3= 2.5000
Thank you in advance