Correct Small-Truncated Excited State Wave functions Obtained via Minimization Principle for Excited States compared / opposed to Hylleraas-Undheim and McDonald higher roots

Z. Xiong, J. Zang, H. J. Liu +3

We demonstrate that, if a truncated expansion of a wave function is Large, then the standard excited states computational method, of optimizing one root of a secular equation, acco…