1 hartree = 27.2114 eV xiaosi8758 哦,谢谢了 chuzhaonan 1 hartree =2 au qphll CPMD的manual上面,第九页. time step 1 a.u. = 0.02418884326505 fs coordinates 1 Bohr = 1 a0 = 0.52917720859 A velocity 1 a.u. = 1 Bohr / 1 a.t.u. = 2187691.2541 m/s energy 1 Eh = 27.21138386...
energy 1 Eh = 27.21138386 eV = 627.5094706 kcal/mol = 2625.4996251 kJ/mol plane wave cuto 1 Ry = 1/2 Eh = 13.60569193 eV dipole moment 1 a.u. = 2.5417462289 Debye atomic mass 1 a.u. = 0.00054857990943 a.m.u 赞一下(8人) 回复此楼 Life, Love, Laugh. 5楼2009-08-14 05:45:07...
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energy 1 Eh = 27.21138386 eV = 627.5094706 kcal/mol = 2625.4996251 kJ/mol plane wave cuto 1 Ry = 1/2 Eh = 13.60569193 eV dipole moment 1 a.u. = 2.5417462289 Debye atomic mass 1 a.u. = 0.00054857990943 a.m.u 赞一下(8人) 回复此楼 Life, Love, Laugh. 5楼2009-08-14 05:45:07...