Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


Re: Strange B3lYP geometry opt for EtSnCL3 with LANL2DZdp ecp and basis for Sn and Cl

Pedro Silva
pedros@ufp.edu.pt

The ECP group in your input contains 4 chlorine atoms, whereas the $data deck only contains 3.  FF tries to remove 10 electrons from the 4th chlorine (which happens to be a carbon instead of a Cl), and all hell breaks loose :-) After removing the 4th Cl from the ECP deck, partial optimization yields the following very reasonable geometry after ca. 45 steps. RMS is still around 5e-4, but you may proceed from here :-)


$DATA
SnC2H5Cl3
C1
TIN        50.0      0.084818635         0.569199412        -2.137983974
CHLORINE   17.0     -1.561661805        -1.078523340        -2.313366895
CHLORINE   17.0      0.636333799         1.190641688        -4.320186432
CHLORINE   17.0      1.972179867        -0.453258648        -1.225126104
CARBON      6.0     -0.627727268         2.222290346        -1.001772764
HYDROGEN    1.0     -0.602346555         1.902787799         0.044500035
HYDROGEN    1.0      0.110035103         3.021291907        -1.124176052
CARBON      6.0     -2.031519706         2.659585996        -1.440750083
HYDROGEN    1.0     -2.035172355         3.030199727        -2.469788674
HYDROGEN    1.0     -2.753831215         1.840882094        -1.376428877
HYDROGEN    1.0     -2.387923870         3.470002175        -0.796394787
$END




[ Previous ] [ Next ] [ Index ]           Sun Jul 24 '16 9:42pm
[ Reply ] [ Edit ] [ Delete ]           This message read 509 times