[molpro-user] Excited State geometry optimization with ADC(2)

[Alberto Fabrizio]

Dear all,
I am trying to compute the geometry of a molecule in its first excited 
state at the ADC(2) level. However, I am still struggling with the input 
file... Do someone know what I am doing wrong (here a "dummy" input file)?

Thank you in advance,
Kind regards,

Alberto

***Water molecule dummy input file ADC(2) geom OPT
memory,100,m
gdirect
symmetry,nosym;orient,noorient
geometry={
o ,,  0.000,  0.000,  0.119
h1,,  1.423,  0.000, -0.947
h2,, -1.423,  0.000, -0.947 }
basis={
default,vdz
set,mp2fit
default,vdz/mp2fit
set,jkfit
default,vdz/jkfit }
hf
{lt-df-lcc2
LOCAL,ORBREL=1
eom,-3.1,ADC2=1,GSONLY=0, GRADSTATE=2.1, EXFILE=6100.2}
optg