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sdzll铁杆木虫 (著名写手)
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【求助】dmol3的.outmol问题
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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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2楼2008-12-29 15:40:35
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