Dear Wang, This kind of problem has been discussed many times on the list, maybe with different atoms. Mulliken population analysis is highly dependent on the basis set and indeed there have been cases of electron transfer, as given by Mulliken analyses, in the wrong sense for very simple systems. If I'm not mistaken (please check the list archives), it was water with a DZP nand DZ basis set: DZP would give an incorrect charge transfer. For this kind of problem, the safest methods would be Bader or Hirshfeld analysis of atomic charges. Unfortunately, so far it's a bit complicated to perform it using siesta results...
Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... zhiyong wang > Dear all users : > > I have got the result about mulliken population by SIESTA,but I don't > know if it is a wrong result,please help me ,the mulliken population of > boron atom is 3.826and 3.624,I think that the mulliken population of boron > atom should be less than 3, my result as follows:I am looking forward to > your reply!thank you very much in advance. > > > mulliken: Atomic and Orbital Populations: > > Species: C > Atom Qatom Qorb > 2s 2s 2py 2pz 2px 2py 2pz > 2px > 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 > 1 3.805 0.448 0.529 0.496 0.807 0.135 0.461 0.115 > 0.697 > 0.028 0.033 0.001 0.008 0.047 > 2 3.933 0.543 0.473 0.386 0.758 0.405 0.536 0.161 > 0.507 > 0.047 0.036 0.002 0.030 0.049 > 3 3.802 0.447 0.529 0.492 0.804 0.134 0.465 0.115 > 0.698 > 0.028 0.033 0.001 0.008 0.047 > 4 3.806 0.447 0.528 0.496 0.810 0.134 0.461 0.115 > 0.697 > 0.028 0.033 0.001 0.008 0.046 > 5 3.933 0.543 0.473 0.386 0.759 0.405 0.536 0.160 > 0.507 > 0.047 0.036 0.002 0.030 0.049 > 6 3.805 0.449 0.527 0.491 0.810 0.137 0.464 0.115 > 0.696 > 0.028 0.033 0.001 0.008 0.046 > 7 3.992 0.581 0.461 0.435 0.774 0.426 0.504 0.145 > 0.507 > 0.047 0.032 0.003 0.030 0.047 > 8 3.935 0.541 0.475 0.396 0.759 0.405 0.529 0.160 > 0.507 > 0.047 0.036 0.002 0.030 0.049 > 9 3.999 0.574 0.461 0.427 0.785 0.434 0.506 0.150 > 0.504 > 0.047 0.030 0.002 0.032 0.047 > 10 3.992 0.582 0.460 0.425 0.775 0.425 0.512 0.147 > 0.507 > 0.047 0.033 0.003 0.030 0.047 > 11 3.996 0.578 0.461 0.428 0.781 0.432 0.510 0.146 > 0.500 > 0.046 0.033 0.002 0.031 0.047 > 12 3.999 0.578 0.459 0.428 0.789 0.434 0.505 0.148 > 0.500 > 0.046 0.030 0.002 0.032 0.046 > 13 3.992 0.579 0.462 0.435 0.773 0.421 0.506 0.147 > 0.510 > 0.047 0.033 0.003 0.030 0.047 > 14 3.935 0.541 0.475 0.396 0.758 0.404 0.530 0.160 > 0.507 > 0.047 0.036 0.002 0.030 0.049 > 15 3.999 0.574 0.462 0.427 0.784 0.434 0.506 0.150 > 0.504 > 0.047 0.030 0.002 0.032 0.047 > 16 3.990 0.582 0.460 0.426 0.773 0.428 0.510 0.145 > 0.506 > 0.047 0.032 0.003 0.030 0.047 > 17 3.997 0.580 0.460 0.426 0.784 0.436 0.509 0.146 > 0.499 > 0.046 0.032 0.002 0.030 0.047 > 18 3.998 0.575 0.461 0.420 0.783 0.434 0.510 0.150 > 0.506 > 0.047 0.030 0.002 0.033 0.046 > 19 3.996 0.575 0.462 0.422 0.778 0.429 0.506 0.149 > 0.516 > 0.049 0.031 0.002 0.032 0.046 > 20 3.999 0.575 0.462 0.434 0.783 0.425 0.507 0.148 > 0.506 > 0.046 0.032 0.002 0.031 0.047 > 21 3.996 0.579 0.460 0.430 0.787 0.431 0.511 0.144 > 0.496 > 0.045 0.032 0.002 0.030 0.048 > 22 4.000 0.582 0.457 0.429 0.792 0.435 0.504 0.146 > 0.498 > 0.046 0.031 0.002 0.032 0.046 > 23 3.993 0.584 0.459 0.436 0.783 0.436 0.497 0.141 > 0.501 > 0.047 0.030 0.002 0.031 0.046 > 24 4.001 0.579 0.459 0.439 0.793 0.430 0.498 0.146 > 0.500 > 0.046 0.031 0.002 0.032 0.046 > 25 4.000 0.574 0.462 0.437 0.783 0.424 0.506 0.149 > 0.506 > 0.046 0.033 0.002 0.031 0.048 > 26 3.971 0.563 0.466 0.419 0.778 0.419 0.516 0.139 > 0.504 > 0.051 0.033 0.002 0.030 0.051 > 27 3.994 0.575 0.462 0.414 0.778 0.430 0.511 0.149 > 0.515 > 0.049 0.031 0.002 0.032 0.046 > 28 3.801 0.402 0.569 0.362 0.635 0.270 0.525 0.204 > 0.707 > 0.039 0.031 0.004 0.013 0.038 > 29 3.973 0.563 0.467 0.427 0.777 0.422 0.511 0.138 > 0.501 > 0.050 0.033 0.002 0.029 0.051 > 30 3.961 0.562 0.464 0.417 0.791 0.420 0.510 0.132 > 0.491 > 0.049 0.033 0.002 0.028 0.061 > 31 3.986 0.585 0.461 0.441 0.780 0.428 0.489 0.136 > 0.509 > 0.048 0.029 0.003 0.031 0.045 > 32 3.992 0.587 0.455 0.429 0.794 0.428 0.507 0.141 > 0.498 > 0.046 0.030 0.002 0.029 0.048 > 33 3.999 0.582 0.457 0.428 0.786 0.440 0.511 0.144 > 0.492 > 0.045 0.034 0.002 0.029 0.048 > 34 3.997 0.577 0.462 0.437 0.786 0.433 0.506 0.144 > 0.495 > 0.045 0.032 0.002 0.030 0.048 > 35 3.979 0.569 0.462 0.427 0.792 0.426 0.507 0.139 > 0.495 > 0.045 0.029 0.002 0.030 0.057 > 36 3.990 0.584 0.460 0.441 0.787 0.431 0.492 0.138 > 0.499 > 0.047 0.029 0.003 0.031 0.046 > 37 3.767 0.398 0.587 0.309 0.574 0.335 0.641 0.187 > 0.599 > 0.049 0.020 0.004 0.024 0.039 > 40 3.600 0.279 0.653 0.262 0.484 0.202 0.646 0.246 > 0.733 > 0.033 0.018 0.004 0.011 0.031 > 41 3.572 0.315 0.623 0.346 0.683 0.143 0.564 0.141 > 0.673 > 0.024 0.016 0.003 0.005 0.036 > 42 3.924 0.576 0.459 0.406 0.789 0.439 0.491 0.131 > 0.473 > 0.046 0.028 0.002 0.030 0.054 > 43 3.778 0.467 0.530 0.489 0.759 0.160 0.467 0.101 > 0.685 > 0.028 0.034 0.002 0.007 0.049 > 44 3.943 0.581 0.455 0.414 0.791 0.443 0.493 0.138 > 0.474 > 0.046 0.029 0.002 0.028 0.048 > 45 3.991 0.580 0.461 0.431 0.769 0.425 0.510 0.145 > 0.510 > 0.047 0.032 0.002 0.030 0.048 > 46 3.772 0.455 0.526 0.490 0.797 0.156 0.444 0.106 > 0.679 > 0.027 0.027 0.002 0.007 0.057 > 47 3.959 0.708 0.407 0.537 0.752 0.620 0.396 0.080 > 0.341 > 0.039 0.019 0.002 0.019 0.038 > > Species: H > Atom Qatom Qorb > 1s 1s 1Ppy 1Ppz 1Ppx > 48 1.242 0.840 0.299 0.022 0.036 0.045 > 49 1.241 0.840 0.298 0.022 0.036 0.045 > 50 1.242 0.840 0.298 0.022 0.036 0.045 > 51 1.242 0.840 0.298 0.022 0.037 0.044 > 52 1.237 0.838 0.297 0.024 0.033 0.045 > 53 1.253 0.861 0.279 0.034 0.038 0.042 > 54 1.254 0.864 0.283 0.027 0.036 0.045 > > Species: B > Atom Qatom Qorb > 2s 2s 2py 2pz 2px 2py 2pz > 2px > 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 > 38 3.826 0.843 0.246 0.722 0.580 0.728 0.253 -0.027 > 0.250 > 0.065 0.045 0.001 0.050 0.070 > 39 3.624 0.891 0.196 0.736 0.607 0.753 0.081 -0.026 > 0.189 > 0.061 0.035 0.002 0.029 0.070 > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgique ------ Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto. Free translation: Gort, Google is your friend. Google is your friend. Google is your friend.
