From owner-chemistry {*at*} ccl.net Tue Jan 11 15:01:01 2022 From: "=?utf-8?B?TWFyaXVzeiBSYWRvxYQ=?= mariusz.radon[]uj.edu.pl" To: CCL Subject: CCL:G: Scientific notation in Gaussian 16 Message-Id: <-54578-220111145945-16737-8RKwL20kxwdIR00Uj0qQ8g:_:server.ccl.net> X-Original-From: =?utf-8?B?TWFyaXVzeiBSYWRvxYQ=?= Content-ID: <3E801D96ADB8CF45B9816294D22DB51E:_:eurprd04.prod.outlook.com> Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Tue, 11 Jan 2022 19:59:39 +0000 MIME-Version: 1.0 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 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