memory,100,m if(NPROC_MPP.gt.1) then skipped end if gthresh,energy=1.d-10 ! don't use symmetry - can mess things up symmetry,nosym geometry={ H O 1 R H 2 R 1 A } R=0.966443838 Angstrom A=103.84335748 Degree gexpec,nspmlt3 ileden=0 iledenp=0 ! first call just sets up CCSAPT program dispgg=15 set,CC_NORM_MAX=50 basis=sto-3g hf;maxit,0 {ccsd,check=0 polari,nspmlt3 orbital,ignore_error=1;maxit,3 cprop,ccsapt=3} ! now calculate the dispersion integrals for water basis=avdz hf;save,scfa tdhf=tdhfa tdhfdisp=tdhfdispa {ccsd,check=0 polari,nspmlt3 orbital,ignore_error=1;maxit,3 cprop,ccsapt=5,dispcoef=dispgg,dispomega=0.3} ! calculate dispersion integrals for ammonia and mixed coefficient for NH3-H2O symmetry,nosym geometry={ N X1 N RX H1 N RNH X1 DUMB H2 N RNH X1 DUMB H1 DIHE 0 H3 N RNH X1 DUMB H1 -DIHE 0 } RX= 1.02 Angstrom RNH= 1.02071411 Angstrom DIHE= 120. Degree DUMB= 112.48619220 Degree ileden=0 iledenp=0 gexpec,nspmlt3 dispgg=15 set,CC_NORM_MAX=50 basis=sto-3g hf;maxit,0 {ccsd,check=0 polari,nspmlt3 orbital,ignore_error=1;maxit,3 cprop,ccsapt=3} basis=avdz hf;save,2050.2 tdhf=tdhfa tdhfdisp=tdhfdispa {ccsd,check=0 polari,nspmlt3 orbital,ignore_error=1;maxit,3 cprop,ccsapt=5,dispcoef=dispgg,dispomega=0.3}