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