subroutine CCSD_Ec_nc(nO,nV,t1,t2,Fov,OOVV,EcCCSD) ! Compute the CCSD correlatio energy in non-canonical form implicit none ! Input variables integer,intent(in) :: nO,nV double precision,intent(in) :: t1(nO,nV) double precision,intent(in) :: t2(nO,nO,nV,nV) double precision,intent(in) :: Fov(nO,nV) double precision,intent(in) :: OOVV(nO,nO,nV,nV) ! 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,nO do a=1,nV EcCCSD = EcCCSD + Fov(i,a)*t1(i,a) end do end do ! Doubles contribution do i=1,nO do j=1,nO do a=1,nV do b=1,nV EcCCSD = EcCCSD & + 0.5d0*OOVV(i,j,a,b)*t1(i,a)*t1(j,b) & + 0.25d0*OOVV(i,j,a,b)*t2(i,j,a,b) end do end do end do end do end subroutine