bsse and second derivatives in G98
Hello,
I'm trying to calculate the hessian of a cluster containing an organic
molecule (formic acid) and an argon atom. To account for the bsse I have
to do the calculation with ghost atoms for the organic molecule and
electrons only at the argon atom. Unfortunately, with G98 this type of
calculation fails: 'Molecule is non-linear but NTrRo=3'. Who knows how
to fix this problem, or is there another convenient way to obtain the
second derivatives without this problem. I used the following input:
%Mem=12000000
%chk=cluster_1.chk
# 6-311++G** MP2=Direct Freq Massage
*cluster 1*
0 1
C 0.0000000 0.0000010 -0.0000110
O 0.0000000 -1.1524620 -0.3291650
H 0.0000000 0.3427030 1.0490010
O 0.0000000 1.0156520 -0.8967590
H 0.0000000 1.8484450 -0.4113800
Ar -5.3307700 -4.9821510 -5.6341740
1 Nuc 0.0
2 Nuc 0.0
3 Nuc 0.0
4 Nuc 0.0
5 Nuc 0.0
Thanks for any help,
Dominik