Molecular orbitals optimization is now working well in
Suggested options molopt=2 for initialization and then
molopt=1. The most efficient option is when ifreqmol=1,
use of minimal contracted basis (e.g. 1s1p1d...) and in this case one has necessarily to use optimization of exponents (option itestr4=-8, -5).
TurboRVB is a very efficient quantum
Monte Carlo package, based on a geminal
wave-function (AGP) and a highly
accurate Jastrow factor. These
ingredients allow to implement the RVB
theory of electronic correlation.