CCL: SV: 100 years of computational chemistry?



Dear CCL:
 Probably the first accurate quantum chemical calculation on a system with a
 covalent chemical bond was performed by the Øjvind Burrau in 1926-27, a
 Dane working at Niels Bohr's institute in Copenhagen. Burrau investigated the
 dihydrogen molecular cation; he computed the binding energy, the potential
 energy curve, and produced a graph of the molecular orbital wave function. The
 results were briefly announced in November 1926 in 'Die Naturwissenschaften',
 the full paper was published next year in 'Det Kgl. Danske Videnskabernes
 Selskab. Mathematisk-fysiske Meddelelser':
 Ø. Burrau (1927): "Berechnung des Energiewertes des
 Wasserstoffmolekel-Ions (H2+) im Normalzustand”, Die Naturwissenschaften
 16-17 (Zuschrift, 22. November 1926).
 Ø. Burrau (1927): ”Berechnung des Energiewertes des
 Wasserstoffmolekel-Ions (H2+) im Normalzustand”, Det Kgl. Danske
 Videnskabernes Selskab. Mathematisk-fysiske Meddelelser 7, 1-18.
 Yours, Jens >--<
   ------------------------------------------------------
   JENS SPANGET-LARSEN        Office:       +45 4674 2710
   Dept. of Science           Fax:          +45 4674 3011
   Roskilde University        Mobile:       +45 2320 6246
   P.O.Box 260                E-Mail:      spanget#%#ruc.dk<mailto:spanget#%#ruc.dk>
   DK-4000 Roskilde, Denmark  Web: thiele.ruc.dk/~spanget
   ------------------------------------------------------
 ________________________________________
 Fra: owner-chemistry+spanget==ruc.dk#%#ccl.net
 [owner-chemistry+spanget==ruc.dk#%#ccl.net] p&#229; vegne af Salter-Duke,
 Brian James  brian.james.duke:-:gmail.com [owner-chemistry#%#ccl.net]
 Sendt: 19. april 2018 22:54
 Til: Jens Spanget-Larsen
 Emne: CCL: 100 years of computational chemistry?
 Sent to CCL by: "Salter-Duke, Brian James "
 [brian.james.duke(!)gmail.com]
 I would think many people would say Heitler and London's calculation on H2 and
 the first, at least quantum chemistry, calculation on a molecule.
 On Thu, Apr 19, 2018 at 08:57:09AM +0200, German Ignacio Sastre Navarro
 gsastre^_^itq.upv.es wrote:
 >
 > Sent to CCL by: German Ignacio Sastre Navarro [gsastre{}itq.upv.es]
 >    Dear all,
 >
 >    What is considered to be the founding (calculation/group/person)
 >    of computational chemistry?
 >    Have we already celebrated 100 years?
 >
 >    Thanks
 >
 >    Best regards
 >    German
 >
 > ----------------------------------------------------------------------
 > German Sastre                              http://www.upv.es/~gsastre
 > Instituto de Tecnologia Quimica (UPV-CSIC) e-mail: gsastre ~~ itq.upv.es
 > Universidad Politecnica de Valencia            Phone: +34-96-387-9445
 > Av. Los Naranjos s/n, 46022 Valencia (Spain)     Fax: +34-96-387-7809
 > ---------------------------------------------------------------------->
 --
    Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke^-^monash.edu
                     Adjunct Associate Professor
             Monash Institute of Pharmaceutical Sciences
       Monash University Parkville Campus, VIC 3052, Australia
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 <p><font size="2" face="Courier New">Dear
 CCL:</font></p>
 <p><font size="2" face="Courier
 New"></font>&nbsp;</p>
 <p><font size="2" face="Courier New">Probably
 the first accurate quantum chemical calculation on a system with a covalent
 chemical bond was performed by the Øjvind Burrau in 1926-27, a Dane working
 at Niels Bohr's institute in Copenhagen. Burrau investigated
  the dihydrogen molecular cation; he computed the binding energy, the potential
 energy curve, and produced a graph of the molecular orbital wave function. The
 results were briefly announced in November 1926 in 'Die Naturwissenschaften',
 the full paper was published
  next year in 'Det Kgl. Danske Videnskabernes Selskab. Mathematisk-fysiske
 Meddelelser':</font></p>
 <p><font size="2" face="Courier
 New"></font>&nbsp;</p>
 <p><font size="2" face="Courier New">Ø.
 Burrau (1927): &quot;Berechnung des Energiewertes des
 Wasserstoffmolekel-Ions (H2&#43;) im Normalzustand”, Die
 Naturwissenschaften 16-17 (Zuschrift, 22. November 1926).</font></p>
 <p><font size="2" face="Courier
 New"></font>&nbsp;</p>
 <p><font size="2" face="Courier New">Ø.
 Burrau (1927): ”Berechnung des Energiewertes des Wasserstoffmolekel-Ions
 (H2&#43;) im Normalzustand”, Det Kgl. Danske Videnskabernes Selskab.
 Mathematisk-fysiske Meddelelser 7, 1-18.</font></p>
 <p><font size="2" face="Courier
 New"></font>&nbsp;</p>
 <p><font size="2" face="Courier New">Yours, Jens
 &gt;--&lt;&nbsp; </font></p>
 <p><font size="2" face="Courier
 New"></font>&nbsp;</p>
 <p><font size="2" face="Courier New">&nbsp;
 ------------------------------------------------------<br>
 &nbsp; JENS
 SPANGET-LARSEN&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 Office:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45
 4674 2710<br>
 &nbsp; Dept. of
 Science&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 Fax:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &#43;45 4674 3011<br>
 &nbsp; Roskilde
 University&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 Mobile:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45
 2320 6246<br>
 &nbsp; P.O.Box
 260&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 E-Mail:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <a href="mailto:spanget#%#ruc.dk";>spanget#%#ruc.dk</a><br>
 &nbsp; DK-4000 Roskilde, Denmark&nbsp; Web:
 thiele.ruc.dk/~spanget<br>
 &nbsp; ------------------------------------------------------<br>
 ________________________________________<br>
 Fra: owner-chemistry&#43;spanget==ruc.dk#%#ccl.net
 [owner-chemistry&#43;spanget==ruc.dk#%#ccl.net] p&amp;#229; vegne af
 Salter-Duke, Brian James -id#4gs- brian.james.duke:-:gmail.com
 [owner-chemistry#%#ccl.net]<br>
 Sendt: 19. april 2018 22:54<br>
 Til: Jens Spanget-Larsen<br>
 Emne: CCL: 100 years of computational chemistry?<br>
 <br>
 Sent to CCL by: &quot;Salter-Duke, Brian James &quot;
 [brian.james.duke(!)gmail.com]<br>
 I would think many people would say Heitler and London's calculation on H2
 and<br>
 the first, at least quantum chemistry, calculation on a molecule.<br>
 <br>
 On Thu, Apr 19, 2018 at 08:57:09AM &#43;0200, German Ignacio Sastre Navarro
 gsastre^_^itq.upv.es wrote:<br>
 &gt;<br>
 &gt; Sent to CCL by: German Ignacio Sastre Navarro
 [gsastre{}itq.upv.es]<br>
 &gt;&nbsp;&nbsp;&nbsp; Dear all,<br>
 &gt;<br>
 &gt;&nbsp;&nbsp;&nbsp; What is considered to be the founding
 (calculation/group/person)<br>
 &gt;&nbsp;&nbsp;&nbsp; of computational chemistry?<br>
 &gt;&nbsp;&nbsp;&nbsp; Have we already celebrated 100
 years?<br>
 &gt;<br>
 &gt;&nbsp;&nbsp;&nbsp; Thanks<br>
 &gt;<br>
 &gt;&nbsp;&nbsp;&nbsp; Best regards<br>
 &gt;&nbsp;&nbsp;&nbsp; German<br>
 &gt;<br>
 &gt;
 ----------------------------------------------------------------------<br>
 &gt; German
 Sastre&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 http://www.upv.es/~gsastre<br>;
 &gt; Instituto de Tecnologia Quimica (UPV-CSIC) e-mail: gsastre ~~
 itq.upv.es<br>
 &gt; Universidad Politecnica de
 Valencia&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 Phone: &#43;34-96-387-9445<br>
 &gt; Av. Los Naranjos s/n, 46022 Valencia
 (Spain)&nbsp;&nbsp;&nbsp;&nbsp; Fax:
 &#43;34-96-387-7809<br>
 &gt;
 ----------------------------------------------------------------------&gt;<br>
 <br>
 --<br>
 &nbsp;&nbsp; Brian Salter-Duke (Brian Duke)&nbsp;&nbsp;
 Brian.Salter-Duke^-^monash.edu<br>
 &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 Adjunct Associate Professor<br>
 &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 Monash Institute of Pharmaceutical Sciences<br>
 &nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Monash University Parkville
 Campus, VIC 3052, Australia<br>
 <br>
 <br>
 <br>
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