CCL: pop=readradii
- From: "Saied Mohammed Soliman"
<saied1soliman%%yahoo.com>
- Subject: CCL: pop=readradii
- Date: Tue, 29 Mar 2016 15:39:53 -0400
Sent to CCL by: "Saied Mohammed Soliman" [saied1soliman*o*yahoo.com]
Hello,
When running the input file below, the VDW radii of Pt is not defined so
by adding the pop=readradii with last line contain the Pt radii, it
should work but it gave the same error "No vdW radius available for IA=
78". Is there any error in the input?
%mem=100MW
# opt freq=internalmodes wb97xd/lanl2dz geom=connectivity pop=readradii
Title
0 1
Pt 2.40309040 4.70422107 2.62073180
N 0.88603979 3.42389665 2.76011206
N 1.89266617 6.20971462 1.42362851
Cl 4.22413936 3.63425185 1.76204293
Cl 2.90497743 5.51620755 4.69128422
H 1.05610682 2.59881841 3.29892845
H 0.79020441 3.06365560 1.83454816
H 0.28272729 3.38359381 1.96637642
H 2.24948442 5.85965083 0.54965725
H 1.73478842 6.11981340 0.43333458
H 0.96422574 6.04761060 1.75787491
1 2 1.0 3 1.0 5 1.0 4 1.0
2 6 1.0 8 1.0 7 1.0
3 11 1.0 10 1.0 9 1.0
4
5
6
7 8 1.0
8
9 10 1.0
10
11
Pt 2.1
Thanks
Saied