[Wien] way to confirm stable/transition structures

2012-10-09 Thread tas...@affinity-science.com
Hi, thank you for the detailed explanations. this is always the case which are well known although often omitted in simple textbooks. I am 99.8% certain that MSR1a will also not be trapped in a saddle point although there is currently no analytic proof of this. I agreed, it was a help to

[Wien] way to confirm stable/transition structures

2012-10-05 Thread tas...@affinity-science.com
Hello, In MINI calculation, a relaxed structure is depend on initial structure in general. so, sometimes it might arrive to the transition structure. for example, please find the attached structure file. for that case, how do we confirm the obtained structure whether transition or stable