CCL:G: G09: Ground to excited state transition electric dipole moments
From: Mehboob Alam <mehboob.cu[]gmail.com>
Subject: CCL:G: G09: Ground to excited state transition electric
dipole moments
Date: Tue, 19 Jul 2011 08:26:40 +0530
Dear Saman,
This is a space problem..I mean to say when you
are declaring F4.11 it means that you allowing only 4 space and saying to print
11 digits after decimal... this is not valid...according to my opinion if you
can declare F25.11 then you will get the proper result...in general in Fx.y
format x should be larger than y. Hope it will help.
Sent to CCL by: "S M" [mandegar_saman*yahoo.com]
Dear All,
The standard Gaussian09 output gives the components of the
transition electric dipoles with few decimal digits (4) which can lead to
sensible accuracy problems for the derivatives. I just modified the related
link (putil.F) to print put more decimal digits in the source code and
recompiled Gaussian again. In fact changed F11.4 to F4.11 in the format (to
print 11 dcimal) but the output sounds wired as folling. Is there any body
have experience with this issue? Any help is greatly appreciated.
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
Ground to excited state transition electric dipole moments (Au):
state X
Y Z
Dip. S. Osc.
1 **** **** **** **** ****
2 **** **** **** **** ****
3 **** **** **** **** ****
Ground to excited state transition velocity dipole moments (Au):
state X
Y Z
Dip. S. Osc.
1 **** **** **** **** ****
2 **** **** **** **** ****
3 **** **** **** **** ****