Frequency problem!!!!!!!!!!!

From NWChem

Viewed 540 times, With a total of 1 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 7
Posts 9
I am a new guy of nwchem ,maybe I will ask a stupid question,but it do bother me a long time.

I want to verify a virtual frequency of a structure,while I always got lots of frequency number.

Besides, my algorithm runs too fast. It only needs about one minute to finish all process.

Here is my code:

echo

start 01

charge 0

geometry
S -1.583855 0.512948 -0.389140
O -2.264767 0.420275 0.019057
O -0.702815 1.082585 -1.384405
O 0.463881 0.853832 0.187858
C 1.380694 -0.533808 -0.313360
O 0.387662 -0.007383 0.686935
H 2.168020 -0.135583 -0.303342
O 1.207040 -1.614298 -0.409830
H 0.313886 1.834609 0.406339
O -0.323992 -0.305000 -0.006737
H -0.866525 -0.143822 0.870424
H -2.509911 -0.685336 -0.202669
end
basis "ao basis"
* library "6-31G"
end

dft
 XC hcth
iterations 5000
end

driver
 maxiter 2000
tight
end

task dft freq



And the results?

----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -4349.552 || 0.016948 0.391 16.522 1.272
2 -3968.275 || 0.186559 4.304 181.867 14.000
3 -2222.939 || 0.463980 10.704 452.311 34.817
4 -1927.630 || 0.040195 0.927 39.184 3.016
5 -1786.175 || 0.144950 3.344 141.305 10.877
6 -1563.445 || 0.051765 1.194 50.463 3.884
7 -1459.834 || 0.147596 3.405 143.884 11.076
8 -1325.272 || 0.047713 1.101 46.513 3.580
9 -1136.681 || 0.085844 1.980 83.685 6.442
10 -1048.003 || 0.134937 3.113 131.543 10.126
11 -700.530 || 0.113522 2.619 110.666 8.519
12 -582.799 || 0.001656 0.038 1.614 0.124
13 -350.207 || 0.038421 0.886 37.454 2.883
14 -189.867 || 0.014691 0.339 14.321 1.102
15 0.000 || 0.002333 0.054 2.274 0.175
16 0.000 || 0.001183 0.027 1.154 0.089
........

So,who can tell me why.

Thanks so much.

Gets Around
Threads 1
Posts 149
Your geometry is not optimized. Add task dft optimize before task dft freq.


Forum >> NWChem's corner >> Running NWChem



Who's here now Members 0 Guests 0 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC