[molpro-user] Hyperpolarizabilities and Tables
morrismichael at gmail.com
Fri Jun 10 03:28:47 BST 2011
Dear Molpro Users,
I was wondering if MOLPRO can compute hyperpolarizabilities (namely, the
first dipole polarizability (beta) and the first dipole-dipole-quadrupole
hyperpolarizability (B))? It seems like only various polarizabilities can be
computed, but no hyperpolarizabilities - just thought i'd check!
Also, is there any way to put, say, the ZZ,ZZ component of the quadrupole
polarizability into a table at the end of the output? I'm using the
POLARI,DM,SM command and getting a table in the middle of the output from
where it normally prints the second order properties, but I only want the
ZZ,ZZ element of this. I've read that the only way you can define variables
such as this is if the EXPEC command is used,but i'm not sure as to which
keyword I should use with EXPEC that would correspond to ZZ,ZZ moment of the
quadrupole polarizability, or if there is another way. A typical input file
of mine is below.
Thanks for any help,
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