CCL:G: Scientific notation in Gaussian 16



 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