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DFT/hartree Fock calculations

 
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Oct27-10, 07:39 AM   #18
 
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DFT/hartree Fock calculations

Quote by honey43 View Post
Hi Pals
I have a question in gaussian calculation(DFT). I want to know if it is possible to calculate polarization or not?
Welcome to PF, honey43.

Assuming of course that we're talking electrical here, do you mean polarization or polarizability?

If you really mean the former, the multipole moments are right there in every output file, just after the Mulliken populations. (which is why I'm not sure why you'd need to ask)
If you mean the latter, then it's the 'polar' keyword, look it up in the manual for the details.
 
Nov7-10, 08:00 AM   #19
 
Quote by deepak1032 View Post
After a break I am back again. Can anyone help me with Gaussian software? I am frequently facing problem, particularly the link died problem, with server error #2070, even if I take a small molecule like formaldehyde and H2 system. Why does this error occurs? Can anyone help me with these error and other errors or tell me where can I find some details for the same. I am using Gaussian 03W.

Any hint shall be of great help to me.

Rgds
Deepak
could you please send the input file..do you just optimize the structure or just finding frequencies? Complete details can be seen in gaussian.org.
 
Jan27-11, 10:54 AM   #20
 
Quote by deepak1032 View Post
After a break I am back again. Can anyone help me with Gaussian software? I am frequently facing problem, particularly the link died problem, with server error #2070, even if I take a small molecule like formaldehyde and H2 system. Why does this error occurs? Can anyone help me with these error and other errors or tell me where can I find some details for the same. I am using Gaussian 03W.

Any hint shall be of great help to me.

Rgds
Deepak
Hi Deepak,

I am facing the exact same problem error # 2070, did you get to know, why this error is occurring all the time?

Thanks,
Kukhn
 
Jan13-12, 04:29 AM   #21
 
Is it possible to do calculations for crystal field (for Solid state) with Gaussian software ?
 
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