subroutine CCSD_Ec_nc(Fov,EcCCSD) ! Compute the CCSD correlatio energy in non-conanical form implicit none ! Input variables double precision,intent(in) :: Fov(spin_occ_num,spin_vir_num) ! Local variables integer :: i,j,a,b ! Output variables double precision,intent(out) :: EcCCSD ! Compute CCSD correlation energy EcCCSD = 0d0 ! Singles contribution do i=1,spin_occ_num do a=1,spin_vir_num EcCCSD = EcCCSD + Fov(i,a)*t1_cc(i,a) end do end do ! Doubles contribution do i=1,spin_occ_num do j=1,spin_occ_num do a=1,spin_vir_num do b=1,spin_vir_num EcCCSD = EcCCSD & + 0.5d0*OOVV(i,j,a,b)*t1_cc(i,a)*t1_cc(j,b) & + 0.25d0*OOVV(i,j,a,b)*t2_cc(i,j,a,b) end do end do end do end do end subroutine CCSD_Ec_nc