[molpro-user] CC2/ADC(2) geometry optimization in Molpro

[Avdhoot Datar]

Dear All,

We have Molpro 2012, installed on our machine. I would like to perform
geometry optimization with CC2/ADC(2) method using numerical gradients.

Following is the relevant section of my input file:
######################################################
basis={
default,vdz
set,mp2fit
default,vdz/mp2fit
set,jkfit
default,vdz/jkfit }
df-hf,DF_BASIS=jkfit
{lt-df-lcc2
dfit,DF_BASIS=mp2fit,basis_exch=jkfit
eom,2.1,adc2=1
eomprint,popul=-1,loceom=-1 }   !minimize the output

eopt=omegaf_s

force,numerical
optg,variable=eopt,startcmd=lt-df-lcc2
####################################################

On running this input, I am getting the error given below.

####################################################
 ? Error
 ? Error in assigning eigenvector
 ? The problem occurs in dis1
####################################################

Last few lines of the log file are as follows.

####################################################
 Reading points  1 to  1 from record 701.2,  wavefunction type=EOPT
 WARNING: GEOMETRY BLOCK  1 HAS WRONG TYPE: LT-DF-LCC2

 Making model hessian for cartesian coordinates
 No hessian update for point  1

 Quadratic Steepest Descent - Minimum Search
###################################################

Could anyone help me to rectify this error?

Thank you very much in advance.

Regards,

Avdhoot Datar
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