CCL:G: using Gaussian to write wavefunction file.
- From: "Ben Vastine" <vastinator|-|gmail.com>
- Subject: CCL:G: using Gaussian to write wavefunction file.
- Date: Thu, 25 Jan 2007 16:37:52 -0600
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
But the wfn
file writes them as such:
0.14700128D+00 0.45813880D-01 0.15199328D+00
Does anyone know
how Gaussian transforms these coefficients for writing the wfn