hi, everyone!
I have a problem about the population analysis mulliken.
This is a test example, but the results is incredible, the "unassigned
charge" is 14.
Do I have a mistake? What's the population analysis results mean?
** &CPMD
**
** MIRROR
**
** RESTART WAVEFUCNTION LATEST
**
** PROPERTIES
**
** CONVERGENCE ORBITALS
**
** 1.0D-3
**
** ODIIS NO_RESET=200
**
** 10
**
** MAXSTEP
**
** 3000
**
** &END
**
**
**
** &SYSTEM
**
** ANGSTROM
**
** CHARGE
**
** 0
**
** SYMMETRY
**
** 1
**
** CELL
**
** 7.0 1.0 1.0 0.0 0.0 0.0
**
** CUTOFF
**
** 70.0
**
** &END
**
**
**
** &PROP
**
** PROJECT WAVEFUNCTION
**
** POPULATION ANALYSIS MULLIKEN
**
** &END
**
**
**
** &ATOMS
**
** *H_MT_HCTH.psp
**
** LMAX=S
**
** 18
**
** 0.930 1.411 0.458
**
** 1.239 0.442 -0.663
**
** -1.495 -0.509 3.294
**
** -2.530 -1.258 2.486
**
** 1.131 -1.671 2.079
**
** 2.506 -1.949 1.516
**
** 1.593 -1.773 -2.483
**
** 0.276 -1.301 -3.050
**
** -1.761 -3.256 1.146
**
** -2.218 -3.111 -0.285
**
** 3.063 2.422 -2.503
**
** 3.004 3.126 -1.169
**
** -3.563 -1.004 -2.647
**
** -3.933 -0.170 -1.442
**
** -2.132 1.783 3.826
**
** -1.868 3.079 3.091
**
** 0.878 -3.206 -0.718
**
** 1.735 -3.545 0.479
**
** *O_MT_HCTH.psp
**
** LMAX=P
**
** 9
**
** 1.577 1.227 -0.226
**
** -1.616 -1.308 2.776
**
** 2.063 -1.622 2.301
**
** 0.819 -1.251 -2.261
**
** -2.555 -3.176 0.610
**
** 3.111 3.295 -2.108
**
** -3.375 -0.163 -2.223
**
** -1.584 2.164 3.139
**
** 0.880 -3.179 0.241
**
** *Na_MT_HCTH_SEMI.psp
**
** LMAX=P
**
** 4
**
** -1.105 1.821 -0.987
**
** 1.275 1.207 3.051
**
** -0.865 -0.893 0.042
**
** -3.057 0.840 1.147
**
** &END
**
**
**
** &DFT
**
** FUNCTIONAL HCTH
**
** &END
**
**
**
**
**
**
**
**
**
******************************************************************************
******************************************************************************
...
Py 0.003 -0.002 0.008 0.011 0.002 -0.012
S -0.117 0.114 -0.126 0.048 -0.104 0.226
POPULATION ANALYSIS FROM PROJECTED WAVEFUNCTIONS
ATOM MULLIKEN LOWDIN VALENCE
1 H 0.026 0.032 1.036
2 H -0.005 0.006 1.033
3 H 0.008 0.016 1.033
4 H 0.006 0.014 1.039
5 H 0.045 0.040 1.039
6 H -0.002 0.003 1.039
7 H -0.008 0.000 1.034
8 H 0.002 0.013 1.039
9 H -0.014 0.000 1.030
10 H 0.033 0.034 1.038
11 H 0.043 0.030 1.038
12 H -0.010 0.002 1.032
13 H 0.006 0.010 1.038
14 H 0.021 0.020 1.043
15 H -0.019 0.000 1.028
16 H -0.045 -0.033 1.003
17 H 0.041 0.034 1.035
18 H 0.015 0.024 1.032
19 O 1.091 1.059 2.480
20 O 1.038 1.014 2.342
21 O 1.039 1.027 2.290
22 O 1.039 1.012 2.330
23 O 1.112 1.074 2.568
24 O 1.052 1.035 2.452
25 O 1.003 0.992 2.303
26 O 1.130 1.072 2.505
27 O 1.062 1.045 2.464
28 Na 1.153 1.185 0.815
29 Na 1.039 1.037 0.737
30 Na 1.112 1.122 0.801
31 Na 1.048 1.141 0.822
UNASSIGNED CHARGE 14.061 14.061
MAYER BOND ORDERS FROM PROJECTED WAVEFUNCTIONS
1 H 2 H 3 H 4 H 5 H 6 H 7 H 8 H
1 H 0.000 0.009 0.001 0.000 0.000 0.000 0.000 0.000
.....
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