Author/Authors :
Ben-Amor، نويسنده , , Nadia and Evangelisti، نويسنده , , Stefano and Maynau، نويسنده , , Daniel and Rossi، نويسنده , , Elda، نويسنده ,
Abstract :
Large-scale full configuration interaction (FCI) calculations are presented on the acetylene molecule using several basis sets. The largest calculation involves more than five billion symmetry-adapted Slater determinants. The FCI results are compared with those obtained using the (SC)2-CI method, that corrects the size-consistency defect of truncated CI schemes. A comparison with other truncated-CI calculations, of both contracted and uncontracted type, is also done.
