Question about the initial guess in G98
- From: wxin <wxinnju #*at*# sina.com>
- Subject: Question about the initial guess in G98
- Date: Wed, 26 Feb 2003 21:26:4 +0800
Dear ccl-listers,
In program Gaussian98 one can use the converged wavefunction of one basis set as
the initial guess wavefunction for another basis set. Who can tell me in detail
that how the Gaussian program handle these wavefunctions expanded by different
basis sets, that is how to use one wavefunction of one basis set as
the initial guess for the wavefunction of another basis set.
Thanks!
Xin Wang
Institute of Theoretical and Computational Chemistry
College of Chemistry and Chemical Engineering
Nanjing University
Nanjing, 210093
P. R. China