CCL:G: Scientific notation in Gaussian 16
- From: Mariusz Radoń <mariusz.radon::uj.edu.pl>
- Subject: CCL:G: Scientific notation in Gaussian 16
- Date: Tue, 11 Jan 2022 19:59:39 +0000
Sent to CCL by: =?utf-8?B?TWFyaXVzeiBSYWRvxYQ=?= [mariusz.radon(a)uj.edu.pl]
> On 11 Jan 2022, at 18:57, Andrew DeYoung andrewdaviddeyoung###gmail.com
<owner-chemistry()ccl.net> wrote:
>
> Hi,
>
> It appears that various quantities that are output by Gaussian 16 use
notation of the form 6.626D-34. Is it correct for me to assume that this
represents 6.626*10^(-34), and is equivalent to the scientific notation
6.626E-34 or 6.626e-34 used in other areas, such as in C/C++, Python, and
MATLAB? Or does the "D" represent anything different from, or in
addition to, "*10^"?
>
> Thank you for bearing with me with this question. (I am what we call in
the US a millennial, and am not terribly well acquainted with the sometimes
historical origins and meanings of notation!)
>
> Best,
> Andrew
>
> Andrew DeYoung, PhD
> Department of Chemistry
> Carnegie Mellon University
Dear Andrew:
You are right that "D” just represents "*10^”.
The D specifier informs you that the number printed was a double-precission real
number in the FORTRAN program. You can find more about this by searching for
FORTRAN formats.
Best wishes,
Mariusz Radon
--
Mariusz Radon, Ph.D., D.Sc.
Assistant Professor
Faculty of Chemistry, Jagiellonian University
Address: Gronostajowa 2, 30-387 Krakow, Poland
Room C1-06, Phone: 48-12-686-24-89
E-mail: mradon()chemia.uj.edu.pl (mariusz.radon()uj.edu.pl)
Web: https://tungsten.ch.uj.edu.pl/~mradon
ORCID: https://orcid.org/0000-0002-1901-8521