gdirect

symmetry,nosym;orient,noorient
geomtyp=xyz
geometry={
    9
 LT-DF-LADC(2)/VDZ  ENERGY=-229.10650421
 O         -0.0000194543       -0.0000233432        1.2328097462
 C          0.0000005724        1.0998445737        0.3513556922
 C          0.0000003678       -1.0998377640        0.3513721636
 C         -0.0000000547        0.6900715788       -1.0467035212
 C         -0.0000002538       -0.6900464990       -1.0466782264
 H          0.0000106920        2.0801779951        0.8278400114
 H          0.0000109143       -2.0801880559        0.8278267484
 H         -0.0000013449        1.3797772239       -1.8904691644
 H         -0.0000014387       -1.3797757095       -1.8904284498
}

basis={
default,vdz
set,mp2fit
default,vdz/mp2fit
set,ccsdfit
default,vdz/mp2fit
set,jkfit
default,vtz/jkfit
}

df-hf,basis=jkfit;accu,14

{lt-df-lcc2;dfit,basis_mp2=mp2fit,basis_ccsd=mp2fit,cfit_d3ext=2,cfit_d4ext=1,basis_exch=jkfit,LOCFIT=0,ROBUST_4EXT=0,INVERT_CCSD=0
grad
laplace,npoints=3,fulld=2
save,6000.2
start,6000.2
local,ORBREL=1,weakp=0,distp=0,veryd=10,savdom=6350.2,restdom=6350.2

eom,-3.1,singlet=1,triplet=0,eweakpair=5,precond=0,hdiag=1,hscal=1.d0,exfile=6100.2,follow=0,maxexc=1.99,allstrong=2,doccs=1,domcha=0.5,intfrac=0.8,realfrac=0.98,FULLFRAC=0.95,adjv=1,INTEXC=0.999,THRDDINT=1.d-10,matdom=5,N_EQBUCK=100,propes=3.1,save=6150.2,thrlcd=1.d-7,graddiis=0,start=6150.2,gsonly=0,gradstate=2.1,savdom=6250.2,restdom=6250.2
eomprint,loceom=-1
eompar,eoml=1,maxdav=30
}

{optg,gradient=1.d-3,method=qsd,energy=1.d-6,space=3n;coord,cart}

e_opt=energy
omega_opt=OMEGAF_S
!e_old=-229.3364069
!omega_old=[ 5.94495345 6.25119826]

!e_old      =   -229.33640440 AU  !using jkfit in df-hf
!omega_old  = [  5.94495500     6.25116409] EV

E_OLD            =      -229.33640251 AU
OMEGA_OLD(1:2)   = [       5.94495832     6.25123635] EV



show,e_opt,e_old
show,omega_opt,omega_old

de=e_old-e_opt
domeg=max(abs(omega_opt-omega_old))

if((de.gt.1.d-7).or.(domeg.gt.1.d-5)) then
table,e_old,e_opt,de
table,omega_old,omega_opt,domeg
save,test.log
title,Results for job furan_opt_ltdflucc2lr.test
title,ERRORS DETECTED. Max error for ground state energy=$de, for excitation energy=$domeg
else
table,e_opt,omega_opt
save,test.log
title,Results for job furan_opt_ltdflucc2lr.test
title,No errors detected, Max error for ground state energy=$de, for excitation energy=$domeg
endif