Manual:LUCITA:Sample inputs
From Diracwiki
SDCI:
*LUCITA .INIWFC DHFSCF .CITYPE SDCI .MULTIP 3 *END OF
GASCI:
*LUCITA .TITLE Aluminum atom in C2h symmetry, 7s5p2d (L) basis, SDT/SD CI (1s inactive). .INIWFC OSHSCF .CITYPE GASCI .MULTIP 2 .NACTEL 13 .GASSHE 5 1,0,0,0 ! 1s 2,0,0,0 ! 2s3s 0,0,2,4 ! 2p3p 5,2,1,2 ! 4s5s 4p 3d 5,2,2,4 ! 6s7s 5p6p 4d .GASSPC 1 2 2 3 6 11 13 11 13 13 13 *END OF
