Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
POLYMER GEOMETRY OPTIMIZATION
I have been trying to optimize a monomer to study the dynamic of the chains of the polymer later. I have tried many different set up with no luck. I attach an input file and appreciate it a lot if you could take a look at the input file attached and let me know what I am doing wrong or if you could give me a starting point to get the optimizations ruining and converge. My aim is B3LYP set of basis but for now even semi empirical would be good enough. I have tried PM3 also and no luck.
I have tried Hessian even and copied the last result to the input and still no luck!
For start I attached an input and output of one of my trials.
| ||This message contains the 2 kb attachment|
[ PBI.inp ] Input
Tue Jan 27 '15 11:00am
This message read 865 times