Author Topic: Mulliken spin densities  (Read 3010 times)

acapobia

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Mulliken spin densities
« on: February 11, 2014, 08:58:10 am »
Hi all

I am faced with UHF computations, doublets. I wonder if there's a way to have (without computing myself of course) the whole list of Mulliken spin densities.  My system has 95 atoms. Indeed by using the

$pop atoms 1-95

key,  I only get the major contributions,  my dscf.out file looks like:

Unpaired electrons from D(alpha)-D(beta)
 
atom      total     n(s)      n(p)      n(d)      n(f)      n(g)
   3c     -0.01071  -0.00304  -0.00802   0.00035   
  17o      0.01644   0.00155   0.01483   0.00006
  29n     -0.09768  -0.01662  -0.08319   0.00213
  30c     -0.02436  -0.01780  -0.01031   0.00375
  31c      0.65277   0.10223   0.55367  -0.00313
  32n     -0.27333  -0.02462  -0.25260   0.00389
  33c      0.47631   0.07590   0.40280  -0.00238
  34c     -0.15676  -0.04349  -0.11857   0.00530
  35n     -0.02213  -0.00543  -0.01657  -0.00014
  36c      0.04845   0.00688   0.04088   0.00069
  37n      0.14323   0.02176   0.12171  -0.00024
  38n      0.29714   0.03364   0.26592  -0.00242
  47c     -0.04576  -0.00816  -0.03859   0.00098
  48c      0.05666   0.01056   0.04682  -0.00071
  49n     -0.03465  -0.00353  -0.03150   0.00039
  50c      0.03957   0.00629   0.03357  -0.00029
  51c     -0.04388  -0.00953  -0.03499   0.00064
  52n      0.04750   0.00573   0.04214  -0.00037
  53c     -0.07232  -0.01138  -0.06188   0.00093
  54n      0.07132   0.00778   0.06402  -0.00048
  79h     -0.02040  -0.02040
  80h     -0.01920  -0.01920
  81h     -0.03262  -0.03262


Although the sum of the first column is 0.996 which is more than enough, is there a way to have all the contributions (95 atoms) printed ?

Thank you in advance

Amedeo






antti_karttunen

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Re: Mulliken spin densities
« Reply #1 on: February 11, 2014, 10:12:01 am »
Hi,

You can use the keyword $pop thrpl=real as described in
http://www.cosmologic.de/data/DOK_HTML/node376.html

So, just try

$pop atoms 1-95 thrpl=0.0

Antti

acapobia

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Re: Mulliken spin densities
« Reply #2 on: February 11, 2014, 10:32:32 am »
That did the trick. Thank you very much for your quick and kind reply.

Amedeo