Dear Molpro Comunity,
I am trying to calculate the hexadecapole moment of H2 using the finite field method, but I've got a value (-7.4933 AU) different than the one found in the literature (0.3177 a.u.) (10.1063/1.4833676). I don't know what I am doing wrong.
Thanks in advance for any help.
This is my input:
memory,475,M;
gthresh,oneint=1.d-13,twoint=1.d-13,prefac=1.d-15,energy=1.d-9
rlish= 0.76664 ANGSTROM
geometry={H1;H2,H1,rlish}
fields=[0.000001,-0.000001]
basis=AV5Z
do i=1,#fields
field,zzzz,fields(i)
hf
ccsd(t)
e(i)=energy
enddo
fdiv=(e(1)-e(2))/(fields(1)-fields(2))
table,e(1), e(2),fdiv