Answer to Question #41659 in Organic Chemistry for Sandeep

Question

any mathematical calculation to find out the diamond or graphite is a allotrope of carbon or any other allotropes.

Answer 1

There are two ways to calculate the structures:
1. Semi-empirical methods, such as AM1, PM3 and others. These calculations are not precise, however they can help to make some qualitative conclusions. These calculations consume reasonable time for most of molecules and structures even on a slow computer.
2. Calculations ab initio ("from the beginning"). These calculations are precise, yet require very complex calculations, thus the geometry of most structures can be calculated only on computer cluster.