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
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