bdfopt
Geometry optimiser of BDF package. This module can be used to find minimal points, saddle points and also conical intersection points.
Examples
Ground-state opt
$COMPASS Title CH2 Molecule test run, cc-pvqz Basis 3-21g # cc-pvdz Geometry O 0.00000000 -0.00000000 0.00174418 H -0.78045951 0.00000000 -0.10962269 H 0.78045951 0.00000000 -0.10962269 End geometry Check Skeleton $END $bdfopt $end $XUANYUAN $END $SCF RHF $END $resp geom norder 1 method 1 $end
Excited state opt
$COMPASS Title CH2 Molecule test run, cc-pvqz Basis 3-21g Geometry O 0.000000 0.000000 0.243991 H 0.000000 1.178727 -0.45964 H 0.000000 -1.178727 -0.45964 End geometry Check Skeleton $END $bdfopt $end $XUANYUAN $END $SCF RHF $END $tddft imethod 1 itda 0 idiag 1 istore 1 iexit 1 crit_e 1.d-8 crit_vec 1.d-6 $end $resp geom norder 1 method 2 states 1 1 4 1 nfiles 1 $end
General keywords
Maxcycle
xxx
Method
xxx