From owner-chemistry@ccl.net Thu Jan 25 21:32:00 2007
From: "Ben Vastine vastinator*gmail.com" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL:G: using Gaussian to write wavefunction file.
Message-Id: <-33441-070125183644-11244-a2w7CLyZGNSYvIJ4aplLeg . server.ccl.net>
X-Original-From: "Ben Vastine" <vastinator|-|gmail.com>
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Date: Thu, 25 Jan 2007 16:37:52 -0600
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Sent to CCL by: "Ben Vastine" [vastinator..gmail.com]
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Users:

I noticed that Gaussian lists the basis set coefficients in the form that
one may see on the EMSL basis set library, for example, but when Gaussian
writes a wavefunction file, the coefficients printed in the wavefunction
file does not equal those listed in the fchk file.  For example, for the
B3LYP/STO-3G single point calculation of dihydrogen, the coefficients are
found as such in the fchk file:

 1.54328967E-01  5.35328142E-01  4.44634542E-01  1.54328967E-01
5.35328142E-01
  4.44634542E-01

But the wfn file writes them as such:

  0.15199328D+00  0.14700128D+00  0.45813880D-01  0.15199328D+00
0.14700128D+00
  0.45813880D-01



Does anyone know how Gaussian transforms these coefficients for writing the
wfn file?

Thanks

Ben Vastine

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Users:<br><br>I noticed that Gaussian lists the basis set coefficients in the form that one may see on the EMSL basis set library, for example, but when Gaussian writes a wavefunction file, the coefficients printed in the wavefunction file does not equal those listed in the fchk file.&nbsp; For example, for the B3LYP/STO-3G single point calculation of dihydrogen, the coefficients are found as such in the fchk file:
<br><br>&nbsp;1.54328967E-01&nbsp; 5.35328142E-01&nbsp; 4.44634542E-01&nbsp; 1.54328967E-01&nbsp; 5.35328142E-01<br>&nbsp; 4.44634542E-01<br><br>But the wfn file writes them as such:<br><br>&nbsp; 0.15199328D+00&nbsp; 0.14700128D+00&nbsp; 0.45813880D-01&nbsp; 0.15199328D+00
&nbsp; 0.14700128D+00<br>&nbsp; 0.45813880D-01<br><br><br><br>Does anyone know how Gaussian transforms these coefficients for writing the wfn file?<br><br>Thanks<br><br>Ben Vastine<br>

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