CCL:G: using Gaussian to write wavefunction file.


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

But the wfn file writes them as such:

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

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


Ben Vastine