[molpro-user] hexadecapole moment of CH4 using finite-field
Omololu
prayerz at yahoo.com
Wed Jun 9 11:52:42 BST 2010
Yuri,
Your finite field _method_ is OK but:
1. Your applied field is too small. Try f=[0.0001,-0.0001]
2. Be sure your geometry (& geometry section) is correct. E.g., CH bondlength in methane is about 1.099 Angstroms but your CH bondlengths are 1.18912*sqrt(3) Angstroms.
When you are off by less than orders of magnitude, check:
3. Methane has 2 independent non-zero hexadecapole moments (Q40, Q43, say). If you are trying to calculate Q40, Check the prefactor. I am _guessing_ there would be a factor of (35/8) to multiply your <zzzz>
My $0.02.
o.
--- On Wed, 6/9/10, Yurii Vlasov <vlasov.yura at gmail.com> wrote:
From: Yurii Vlasov <vlasov.yura at gmail.com>
Subject: [molpro-user] hexadecapole moment of CH4 using finite-field
To: molpro-user at molpro.net
Date: Wednesday, June 9, 2010, 6:09 AM
Dear Molpro Community,
I have a problem with the calculation of the hexadecapole moment of CH4 molecule using finite-field method. But I've got the value of Hexadec mom = -2.01067478D+07 ! (It should be ~7 a.u. according to Maroulis, or if to calculate the expectation value). May be I didn't understand correctly the idea of finite field method...
Could anyone help me. I would be very appreciated
Thank you in advance, Yurii
***,CH4 hexadecapole
memory,20,m
GTHRESH, oneint=1.d-14, energy=1.d-9, step=1.d-5,
twoint=1.d-14, prefac=1.d-14
GTHRESH, coeff=1.0d-5, zero=1.0d-14
symmetry,nosym
geometry={
1 C1,, 0., 0., 0.,
2 H2,, 1.18912 1.18912 1.18912,
3 H3,, -1.18912 -1.18912 1.18912,
4 H4,, -1.18912 1.18912 -1.18912
5 H5,, 1.18912 -1.18912 -1.18912,
}
basis=avtz
f=[0.000001,-0.000001]
method=[hf]
k=0
do i=1,#f
field,zzzz,f(i)
hf
e(k)=energy
end do
k=0
n=1
do m=1,1
k=k+1
hexz(m)=(e(k)-e(k+n))/(f(1)-f(2))
end do
table,method,hexz
title,hexadecapole (zzzz) result for CH4
-----Inline Attachment Follows-----
_______________________________________________
Molpro-user mailing list
Molpro-user at molpro.net
http://www.molpro.net/mailman/listinfo/molpro-user
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20100609/0d2cc8e1/attachment.html>
More information about the Molpro-user
mailing list