[molpro-user] About default procedure

Haitao Ma mht at mrdlab.icas.ac.cn
Fri Jan 7 07:12:42 GMT 2005

root,2 should be added and followed after optg card
check manual p32

about your latst puzzle on visualize imaginary freq.

In manual v2002.6, 
p252, it's said that .......by specifying DUMPALL
rather than DUMP all modes are written out....

good luck!

 Dear molpro users
   I did some fre. cal. then put it to molden to visualize imaginary modes
   In molpro output I get the Imaginary Vibration, but I can not find the
   Imaginary Vibration in molden

   part of my input and output are as follows:

On Fri, 7 Jan 2005, Liu X wrote:

> Dear users
> I try to use molpro default procedure to optimize transition state, but
> failed.
> So molpro default procedures for geometry optimization can only be used for
> minimization, right?
> Thank you in advance 
>  ----------------------------------------------- 
> Liu Xiaojun
> Institute of Chemistry, the Chinese Academy of Sciences
> Tel: 86-010-62564825
> Address: No.2 Zhongguancun North First Street,
>        Haidian District,
>        Beijing, P. R. China, 100080 
>  ----------------------------------------------- 

More information about the Molpro-user mailing list