价键计算软件 Bond_Str
不错的价键计算软件,计算金属原子的价态。
The program Bond_Str calculates distances and angles in crystal structures. It is based in old Fortran 77 versions but is has been completely re-written and it is now based in CrysFML
(Crystallographic Fortran 95 Modules Library). CrysFML contains in its "Atom_Module"(in file CFML_Atom_Mod.f90), procedures making all calculations. The main programcalls the two procedures "Calc_Dist_Angle_Sigma" and "Calc_BVS" to perform the calculations.
The most reliable bond-valence parameters (based in the file bvparm.cif from I.D. Brown)are stored in CFML_BVpar.f90, but, alternatively, user-given bond-valence parameters can be read form the input file instead of using the internal parameters.

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楼住宝贝不少啊,谢谢
请问楼主:这个软件是计算金属-有机配合物的,还是无机化合物的?因为我以前也用过bond-balence这个软件,是只能计算无机化合物的金属价态的。
楼上所说是bond-valence吧?bond-balence这个没听说过。我知道bond-valence除了能计算无机化合物的价态也能计算有机配合物的价态,这个软件同样也都能,但是操作起来比bond-valence简单,bond-valence需要手工求和而这个不用,直接导入CIF就可以了。里面英文操作说明简单易懂,