I have a very big molecule and I want to optimize the molecule with two dihedral angles being optimized within a certain range. I am using opt=modredundant method in Gaussian 16, Revision B.01.
After some search, I have used the input command as follows:
# opt=modredundant cam-b3lyp/genecp scrf=(iefpcm,solvent=dichloromethane) geom=connectivity scf=(xqc,maxcycle=1200)
.
.
.
.
392 393 1.0 394 1.0
393
394
* 103 220 *
91 103 220 208 F -0.5 -2.0
* 23 300 *
11 23 300 288 F -0.5 -2.0
C H N O 0
6-31G(d)
****
Zn 0
LANL2DZ
****
Zn 0
LANL2DZ
But this method did not work out. It shows the error mentioned below:
The following ModRedundant input section has been read:
D * 103 220 * B
Wanted an end-of-line for input.
Found a floating point number as input.
91 103 220 208 F -0.5 -2.0
?
Error termination via Lnk1e in /opt/Gaussian/g16_expt/g16/l101.exe
Please suggest me how to optimize my molecule by restraining the desired dihedral angles to be optimized within the mentioned range.
Dear Bapan Saha...
watch this tutorial....
https://www.youtube.com/watch?v=G1fHqhGx5I4
I apologize, I do not have information because the subject is far from my specialty
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