> Hi All: > > I have a problem in optimizing Td molecules with Molpro. Since Molpro can do only > abelian groups, I started optimizing in D2 point group. The coordinate system is > simple, taking CH4 as example, C at the origin the remaining four H atoms have same > numerical x, y and z coordinates but x-is-not-equal-to-y-is-not-equal-to-z. > However, Molpro recognizes it as D2 and start doing optimization, it begins with > Computing numerical gradient for displacement coordinate 1 > beginning of seg1mn b(1) = 0.00000000000000D+000 > beginning of seg1mn b(1) = 0.00000000000000D+000 > > and do only on cycle and exist. > > WHY! does anyone know the answer. > > > Thanks in advance > > regards > Kiran > > Kiran Boggavarapu > PNNL, PO Box 999, > MS K8-91 > Richland, WA 99352 > Phone: 509-376-2723 (office) > 509-374-4023 (home) > Fax: 509-375-6631 > "Science is facts; just as houses are made of stones, so is science made of facts; > but a pile of stones is not a house and a collection of facts is not necessarily > science." > Henri Poincare > >
