Dear all:

I geometry optimized a structure using z-matrix coordinates within
the COSMO solvation model (in ADF2000.02), and got the output:

<Apr24-2002> <05:29:06> Bond Energy LDA -13.68787273 a.u.
<Apr24-2002> <05:29:06> Bond Energy LDA -372.46612020 eV
<Apr24-2002> <05:29:06> + GGA-X -11.82431909 a.u.
<Apr24-2002> <05:29:06> + GGA-X -321.75622471 eV
<Apr24-2002> <05:29:06> + GGA-XC -12.61665479 a.u.
<Apr24-2002> <05:29:06> + GGA-XC -343.31678502 eV
<Apr24-2002> <05:29:06> NORMAL TERMINATION
<Apr24-2002> <05:29:49> END

However, when I did a single-point energy calculation on the optimized
structure using xyz-coordinate and the same COSMO options, I got very
different energy:

<May02-2002> <19:12:53> Bond Energy LDA -13.68168551 a.u.
<May02-2002> <19:12:53> Bond Energy LDA -372.29775730 eV
<May02-2002> <19:12:53> + GGA-X -11.81743138 a.u.
<May02-2002> <19:12:53> + GGA-X -321.56880066 eV
<May02-2002> <19:12:53> + GGA-XC -12.61017343 a.u.
<May02-2002> <19:12:53> + GGA-XC -343.14041817 eV
<May02-2002> <19:12:53> >>>> POPUL
<May02-2002> <19:13:23> NORMAL TERMINATION
<May02-2002> <19:14:31> END

If I perform the same calculation using ADF2002.01, I got the following
error massage:

 About initial set of coordinates
 --------------------------------
 Number of spheres = 52
 Number of TOTAL coord. = 52
 MEMORY DEALLOCATION WARNING: bulk: xyzsph NOT FOUND
 MEMORY DEALLOCATION WARNING: bulk: radsph NOT FOUND
 MEMORY DEALLOCATION WARNING: bulk: iuse NOT FOUND
 MEMORY DEALLOCATION WARNING: bulk: di NOT FOUND
 MEMORY DEALLOCATION WARNING: CLEAN5-USEFUL NOT FOUND
 MEMORY DEALLOCATION WARNING: crea: xyzsph NOT FOUND
 MEMORY DEALLOCATION WARNING: crea: radsph NOT FOUND
 MEMORY DEALLOCATION WARNING: crea: iuse NOT FOUND
 MEMORY DEALLOCATION WARNING: crea: di NOT FOUND

Can anyone tell me the reason, and whether I can trust the optimized
geometry (using z-matrix) or not?

Thank you very much for your help.

Wenge Han
Department of Molecular Biology
TPC-15
The Scripps Research Institute
10550 N. Torrey Pines Rd.
La Jolla, CA 92037
USA
Received on 2002-05-03 19:56:45