subroutine AOtoMO_transform(nBas,c,A) ! Perform AO to MO transformation of a matrix A for given coefficients c implicit none ! Input variables integer,intent(in) :: nBas double precision,intent(in) :: c(nBas,nBas) ! Output variables double precision,intent(inout):: A(nBas,nBas) A = matmul(transpose(c),matmul(A,c)) end subroutine AOtoMO_transform