Initial guess of broken symmetry
bingwuwang at vip.sina.com
Thu Feb 12 01:34:46 GMT 2004
I want to do a broken symmetry calculation using Molpro. For exmaple of H-He-H system, the result wavefunction has the two Hydrogen with opposite spin and total spin is zero. The normal result is two Hydrogen with zero spin when total spin is zero.
Could you tell how to get that result? Thank you very much in advance.
Department of Chemistry
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