How do valence bond theory and molecular orbital theory describe the same wavefunction despite one having localized electrons in a bond overlap and one having wave superimposition forming delocalized molecular orbitals. Some explain it using the fact VBT measures wavefunction of different resonan...
I'm trying to understand more about orbitals and term symbols from the book Orbitals, Terms and States by Malcolm Gerloch. In chapter 2, section 2.3, page 18, of the book the author writes as follows :
a measurement of the $x$ co-ordinate of a particle manifests the particle in an eigenstate-sa...
I try to optimize T3 excited state with ORCA but at some point the system starts oscillating and never converge. What could I do in that case? Using PBE0 with def2-TZVP in CPCM water. The system is a copper(I) coordinated by two phenantroline units. Thanks in advance
I'm trying to understand more about orbitals and term symbols from the book Orbitals, Terms and States by Malcolm Gerloch. In chapter 2, section 2.3, page 18, of the book the author writes as follows :
a measurement of the $x$ co-ordinate of a particle manifests the particle in an eigenstate-sa...
I try to optimize T3 excited state with ORCA but at some point the system starts oscillating and never converge. What could I do in that case? Using PBE0 with def2-TZVP in CPCM water. The system is a copper(I) coordinated by two phenantroline units. Thanks in advance
