[molpro-user] why can't visualize imaginary modes with molden
Liu X
liuxj at iccas.ac.cn
Wed Dec 29 03:27:07 GMT 2004
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:
frequencies
put,molden,test.molden
molden output
Imaginary Vibration Wavenumber
Nr [1/cm]
1 2554.95
2 5.50
3 3.49
4 0.04
Low Vibration Wavenumber
Nr [1/cm]
1 0.10
2 0.16
3 4.05
4 57.76
5 137.48
Vibration Wavenumber
Nr [1/cm]
1 155.90
2 328.15
3 467.41
4 614.21
5 921.74
6 1215.93
7 1285.44
8 1322.91
9 1440.58
10 1751.94
11 1930.92
thanks for your responding
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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
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