CCL:G: High-precision NBO Fock matrix output?
- From: Xing Yin <xiy726/a\gmail.com>
- Subject: CCL:G: High-precision NBO Fock matrix output?
- Date: Mon, 10 Oct 2016 11:40:28 -0400
Sent to CCL by: Xing Yin [xiy726{:}gmail.com]
Dear All,
I'm using the built-in NBO in Gaussian 09 to do some analysis. The
printed Fock matrix in natural orbital basis has only 4 decimal digits and the
smallest non-zero matrix element is already 0.0001
Hatree (~21.9 cm-1), which is too large in some cases. Is there any way
to get high precision natural orbital Fock matrixes in the built-in NBO 3.1? I
do not have access to newer NBO versions.
Thanks and best wishes,
Xing