Combining other methods with ECP

In DIRAC program, ECP can be incorporated with several ground and excited state calculation methods. The calculation methods can be set in input file. Below is the few examples of hydrogen iodide calculations. (See How to specify ECP parameters in mol files for the molecular input)

DFT calculation

See the quick Bi2 molecule test (DFT.inp and Bi2.xyz)

!
! This test calculates the DFT energy of
! employing valence-only Hamitonian
! for relativistic effective-core-potentials.

! This is a test of the input reader, have not paid much attention to other aspects (LV, 2013)
!
**DIRAC
.TITLE
Bi2 molecule with RECP
.WAVE F
**HAMILTONIAN 
.ECP
.DFT
LDA
*ECP
.PRINT
 3
**WAVE FUNCTIONS
.SCF
*SCF
.CLOSED SHELL
 4 6
**MOLECULE
*BASIS
.DEFAULT
ecp-sdd-DZ
ECPLIB ECPDS78MDFSO
*END OF DIRAC

COSCI calculation

**DIRAC
.WAVE F
**HAMILTONIAN
.ECP
**WAVE FUNCTIONS
.SCF
.RESOLVE
*SCF
.CLOSED SHELL
2
.OPEN SHELL
1
6/8
*END OF DIRAC

MP2 and CC calculation

**DIRAC
.WAVE F
**HAMILTONIAN
.ECP
**WAVE FUNCTIONS
.SCF
.RELCCSD
*SCF
.CLOSED SHELL
8
*END OF DIRAC

 &RELCCSD TIMING=T, DOENER=T &END
 &CCENER DOMP2=T, DOCCSD=T, DOCCSDT=T &END