ISYM=0 or 2 for high symmetric systems
Posted: Fri May 31, 2013 1:58 am
hi,
I calculated a system whose energy using ISYM=2 is lower than that of ISYM=0. When doing cineb calculations, which value of ISYM should I chose?
Prof. graeme suggested ISYM=0 is preferred for cineb calculations. But the endpoints is more stable using ISYM=2 that ISYM=0. Any suggestions? Thanks very much!
I calculated a system whose energy using ISYM=2 is lower than that of ISYM=0. When doing cineb calculations, which value of ISYM should I chose?
Prof. graeme suggested ISYM=0 is preferred for cineb calculations. But the endpoints is more stable using ISYM=2 that ISYM=0. Any suggestions? Thanks very much!