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Questions related from Mohammed Gharaibeh
Dear all How is it possible to keep an angle or a bond constant during geometry optimization in Molpro Quantum Chemistry Software? I have tried what is listed in the manual with no success. many...
06 September 2023 9,967 0 View
for the experts in using Molcas program Probably I'm missing something! when I do CASSCF calc. the active orbitals appear to have zero energy (eigenvalue). why is that?
14 July 2016 396 3 View
Hello, I would like to calculate the bond order between atoms in a molecule depending on the charge density at the critical points (basically the bond critical point) determined by the Atoms in...
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