From NWChem
Viewed 2080 times, With a total of 5 Posts
|
|
|
Clicked A Few Times
Threads 6
Posts 9
|
|
| 1:07:11 AM PST - Tue, Nov 16th 2010 |
|
Hello everyone,
As we known, gaussview is used for output of gaussian.
which graphic tools should I choose for the output result of NWchem?
Thanks
javacfish
|
|
|
|
|
|
Clicked A Few Times
Threads 3
Posts 9
|
|
| 6:25:02 AM PST - Tue, Nov 16th 2010 |
|
Dear javacfish
The main graphic tool is ECCE.
Masoud Nahali
Sharif University of Technology
|
|
|
|
|
|
Clicked A Few Times
Threads 6
Posts 9
|
|
| 7:46:33 AM PST - Tue, Nov 16th 2010 |
|
Thanks for your adivce:
I find two graphic tools for Nwchem by google,too.
Ascalaph Quantum: http://www.biomolecular-modeling.com/Ascalaph/Ascalaph_Quantum.html
jmol:http://jmol.sourceforge.net/
|
|
Edited On 7:47:52 AM PST - Tue, Nov 16th 2010 by Javacfish
|
|
|
|
|
|
Clicked A Few Times
Threads 3
Posts 8
|
|
| 9:11:47 AM PST - Tue, Nov 16th 2010 |
|
How to define different basis sets for same type of atoms
|
Dear all:
I am new NWChem user and I apologize for posting this problem in ECCE error section previously. I am having a trouble of defining different basis sets for same type of atoms. I have big polythiophene molecule and a part of coordinates of the system is:
geometry
C1 -1.092795 -2.439456 -0.006942
C2 -2.096037 -1.498379 -0.005348
C3 -1.561937 -0.175328 -0.004164
C4 -0.178771 -0.104081 -0.004930
end
basis
C1 library 3-21G*
C2 library 3-21G*
C3 library 6-31++G**
C4 library 6-31++G**
end
When I tried with above, I got error like :Application 4023026 exit codes: 134
Application 4023026 resources: utime 0, stime 0
Could you please advise me if above definition of basis set is correct? Thank you very much in advance for your suggestion:
Ram
|
|
|
|
|
|
|
| 5:26:32 AM PST - Fri, Nov 19th 2010 |
|
Hi Ram,
Use the following basis block:
basis
C1 library C 3-21G*
C2 library C 3-21G*
C3 library C 6-31++G**
C4 library C 6-31++G**
end
|
|
|
|
|
|
|
| 12:37:07 PM PST - Mon, Nov 22nd 2010 |
|
Visualizing partial charge and electrostatic potential output
|
How can I visualize partial charge and electrostatic potential? Quite a few visualization programs claim to be able to read 'nwchem' output such as MOLDEN, jMolChem, and jMol. I can't get them to read anything but gaussian 'cube' output. In fact, MOLDEN can't read nwchem's gaussian cube file at all, claiming that it can't find coordinates.
Does anyone have any suggestions beside ECCE?
Thanks,
Chris O'Brien
Ph.D. Candidate
Dept. of Materials Science & Engineering
NC State University
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
