Problem with the basis set

nvaeck at ulb.ac.be nvaeck at ulb.ac.be
Thu Oct 26 16:51:24 BST 2000


 Dear Sir,

 We are trying to run a test case for Bromacetyl chloride
 (BrCH_2COCl). We are runing into problem with the basis
 set for the two hydrogen atoms. Indeed, one hydrogen atom
 does not seem to receive a basis set.
 
 Here is our imput file

   ***,RHF
   memory,5,m
 R2=1.5101451
 R3=1.93580844
 R4=1.08710627
 R6=1.19727426
 R7=1.79299024
 A3=112.12197828
 A4=109.27003571
 A6=128.72551395
 A7=109.30520664
 D4=120.32248539
 int;
 geometry={C1 
          C2,C1,R2
          Br,C1,R3,C2,A3 
          H1,C1,R4,C2,A4,Br,D4,0 
          H2,C1,R4,C2,A4,Br,-D4,0
          O,C2,R6,C1,A6,Br,0,0
          Cl,C2,R7,C1,A7,Br,180,0}
 basis
 ecp,br,ecp28mwb;
 sp,br,ecp28mwb;
 spd,c,vdz;
 spd,o,vdz;
 spd,cl,vdz;
 sp,h,vdz;
 endbasis
 pri,0;
 rhf;
 orbprint,0;


 Can you see something wrong?
  
 Thank you very much in advance.

 Yours sincerely
 Nathalie Vaeck 

 email address: nvaeck at ulb.ac.be 



More information about the Molpro-user mailing list