Why can't I post?

Clicked A Few Times

9:45:24 PM PDT - Wed, Oct 12th 2011
I have a question about NWChem compilation that I've been trying for the last 10 minutes or so to post to the "Compiling NWChem" forum, but every time I try to submit or preview my post I get an error that says The specified URL cannot be found Am I severely forum-impaired, or is there something wrong here? P.S.: This post appears to have worked fine, obviously.

Forum Vet

1:20:45 PM PDT - Thu, Oct 13th 2011
Please try a simple text post in the "Compiling NWChem" forum. We have seen that copy and past of certain characters creates issues. Could you also send the post to me as you wanted to do it, so I can try? Thanks, Bert (bert.dejong@pnnl.gov). [QUOTE=Cjolley Oct 13th 4:45 am]I have a question about NWChem compilation that I've been trying for the last 10 minutes or so to post to the "Compiling NWChem" forum, but every time I try to submit or preview my post I get an error that says The specified URL cannot be found Am I severely forum-impaired, or is there something wrong here? P.S.: This post appears to have worked fine, obviously.

Clicked A Few Times

11:47:48 PM PDT - Sun, Oct 16th 2011
Double hyphens?
It looks like the forum software really doesn't like double hyphens. For example, I can type: - - and things work fine. If I try to remove the space between the hyphens above, however, I can't preview or submit the post.

Just Got Here

5:59:39 AM PDT - Wed, Jul 1st 2020

Crazy charges on hydrogens

Hi everyone,

I am obtaining negative charges for hydrogen in hydrocarbons. I am using HF/6-31g level of theory and RESP calculation. I am new to NWchem and do not know what to observe to find the problem.

Here is my input

geometry units an

  C        1.086   0.186  -0.990

  C       -0.392   0.220  -1.412

  C       -1.283   0.696  -0.253

  C       -1.086  -0.186   0.990

  C        0.392  -0.220   1.412

  C        1.283  -0.696   0.253

  H        1.434   1.224  -0.769

  H        1.714  -0.196  -1.832

  H       -0.711  -0.801  -1.731

  H       -0.521   0.893  -2.295

  H       -1.032   1.755  -0.002

  H       -2.356   0.681  -0.566

  H       -1.714   0.196   1.832

  H       -1.434  -1.224   0.769

  H        0.711   0.801   1.731

  H        0.521  -0.893   2.295

  H        1.032  -1.755   0.002

  H        2.356  -0.681   0.566

end

basis

  * library 6-31g

end

scf

print none

uhf; singlet

end

driver

print low

maxiter 15

end

task scf optimize

esp

restrain hyperbolic 

end



task esp

Forum Vet

9:16:10 AM PDT - Wed, Jul 1st 2020
Dsantos, This website will be shutdown soon. The new NWChem website is available at https://nwchemgit.github.io/ Therefore, the forums will cease to operate, too. The NWChem forum is now hosted at google groups. The group is open to registered members. We invite NWChem users to register to the nwchem-forum google group. Please do mention your real name as display name during the registration process. The group can be accessed from the following link https://groups.google.com/forum/#!forum/nwchem-forum

Forum >> NWChem's corner >> General Topics