[Wien] Bader surface
Vasili Kochin
kotbasilio00 at yahoo.com
Mon Aug 4 11:33:00 CEST 2003
Dear Wien users
could please somebody tell me how do I get the Bader surface?
I run x aim -c and
in the case.surf I find:
9 8.1663920000 3.4545129655 9.1845638380
10 0.0000000000 3.1415926536
10 -0.7853981634 2.3561944902
0.22894430 -0.74441063 0.17351563E+01 -0.69822967E-02
0.22894430 -0.57344020 0.20792188E+01 -0.15651607E-01
0.22894430 -0.28181589 0.16962500E+01 -0.22944280E-01
0.22894430 0.10462227 0.15751562E+01 -0.28199523E-01
0.22894430 0.55154690 0.15341406E+01 -0.30949396E-01
0.22894430 1.01924943 0.15267187E+01 -0.30949396E-01
what is the meaning of these numbers?
in the case.outputaim:
:POSOUT 0.891637E+01 0.363356E+01 0.104710E+02
:STEP 9 r= 1.52551875 iat= 9 ipos= 172 time(sec)= 0.24000 nstep= 1
:POSINIT 0.892789E+01 0.353447E+01 0.105049E+02
r < rmin r= 1.500786819968286 iat= 9 ipos= 172
:POSOUT 0.891685E+01 0.363364E+01 0.104718E+02
:STEP 10 r= 1.52630000 iat= 9 ipos= 172 time(sec)= 0.23000 nstep= 1
:RSUR 0.52551966 0.10462227 0.15266906E+01 -0.63212417E-01 28.0100
:RSUR 0.52551966 0.55154690 0.15220891E+01 -0.69376567E-01 0.0000
:RSUR 0.52551966 1.01924943 0.15224798E+01 -0.69376567E-01 0.0000
:RSUR 0.52551966 1.46617406 0.15220891E+01 -0.63212417E-01 0.0000
:RSUR 0.52551966 1.85261222 0.15224798E+01 -0.51432195E-01 0.0000
what does this mean?
thanks a.lot for the answers
Vasili
---------------------------------
Do you Yahoo!?
Yahoo! SiteBuilder - Free, easy-to-use web site design software
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20030804/e74419db/attachment.html
More information about the Wien
mailing list