LUCITA:Sample inputs

Perform SDCI calculations:

*LUCITA
.INIWFC
  DHFSCF
.CITYPE
  SDCI
.MULTIP
  3
*END OF

Perform GASCI calculations:

*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

In addition, for we provide three LUCITA input templates with increasing complexity:

• novice
• expert
• wizard

The user can download and modify them according to his needs.