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sdzll

铁杆木虫 (著名写手)

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专业: 色谱分析

[交流] 【求助】dmol3的.outmol问题

Warning: Existing Hessian file deleted.

Calculation is Spin_unrestricted

Warning: no SYM file, no symmetry used in vibrational analysis
Warning: at least C1 SYM file should be there for optgeom
Hydrogen    nbas=  1, z= 1, nrfn=  3, rcut=  7.75, e_ref= -0.033979 Ha
                              rcore=  0.00  zval= 1.00 1.00
n=1  L=0  occ= 1.00 e=    -0.229430Ha       -6.2431eV
n=1  L=0  occ= 0.00 e=    -0.844976Ha    -22.9930eV
n=2  L=1  occ= 0.00 e=    -1.999998Ha    -54.4227eV
Boron       nbas=  2, z= 5, nrfn=  7, rcut=  7.75, e_ref= -0.013962 Ha
                              rcore=  0.00  zval= 5.00 5.00
n=1  L=0  occ= 2.00 e=    -6.545544Ha    -178.1134eV
n=2  L=0  occ= 2.00 e=    -0.333107Ha       -9.0643eV
n=2  L=1  occ= 1.00 e=    -0.122129Ha       -3.3233eV
n=2  L=0  occ= 0.00 e=    -0.712408Ha    -19.3856eV
n=2  L=1  occ= 0.00 e=    -0.493418Ha    -13.4266eV
n=3  L=2  occ= 0.00 e=    -1.999977Ha    -54.4222eV
n=3  L=2  occ= 0.00 e=    -0.886317Ha    -24.1179eV  eliminated
Carbon    nbas=  3, z= 6, nrfn=  7, rcut=  7.75, e_ref= -0.046343 Ha
                              rcore=  0.00  zval= 6.00 6.00
n=1  L=0  occ= 2.00 e=    -9.937450Ha    -270.4119eV
n=2  L=0  occ= 2.00 e=    -0.494177Ha    -13.4473eV
n=2  L=1  occ= 2.00 e=    -0.191673Ha       -5.2157eV
n=2  L=0  occ= 0.00 e=    -1.475534Ha    -40.1513eV
n=2  L=1  occ= 0.00 e=    -1.170394Ha    -31.8480eV
n=3  L=2  occ= 0.00 e=    -2.722220Ha    -74.0754eV
n=3  L=2  occ= 0.00 e=    -1.388620Ha    -37.7863eV  eliminated
Oxygen    nbas=  4, z= 8, nrfn=  7, rcut=  7.75, e_ref= -0.054618 Ha
                              rcore=  0.00  zval= 8.00 8.00
n=1  L=0  occ= 2.00 e=    -18.755895Ha    -510.3741eV
n=2  L=0  occ= 2.00 e=    -0.869591Ha    -23.6628eV
n=2  L=1  occ= 4.00 e=    -0.336560Ha       -9.1583eV
n=2  L=0  occ= 0.00 e=    -2.130076Ha    -57.9623eV
n=2  L=1  occ= 0.00 e=    -1.593474Ha    -43.3607eV
n=3  L=2  occ= 0.00 e=    -2.722220Ha    -74.0754eV
n=3  L=2  occ= 0.00 e=    -1.388620Ha    -37.7863eV  eliminated

Symmetry orbitals C1
n  norb representation
1  1586       a
  total number of valence orbitals: 1586

molecule charge=    0.0 active electron number=    601.0
(without charge=          601.0)

Integration in 3d (fixed mesh): ipa= 6  f3= F
npri,iomax,iomin, thres,  rmaxp, sp
0 6 1 0.00001 12.00 1.20
Integration points, checksum 648393    601.002292
请教各位看看，这段是啥意思啊，尤其是氢、硼、碳、氧原子后面的那些字母数字啥的是什么意思啊，尤其是那些缩写都看不懂啊，不知道代表什么意思

[ Last edited by sdzll on 2008-11-5 at 08:46 ]

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