bdfopt
Contents
Introduction
Geometry optimiser of BDF package. Two optimizers can be used:
1. Interface to DL-FIND. For details, see: http://ccpforge.cse.rl.ac.uk/gf/project/dl-find/
"DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations", Johannes Kästner, Joanne M. Carr, Thomas W. Keal, Walter Thiel, Adrian Wander and Paul Sherwood, J. Phys. Chem. A, 2009, 113 (43), 11856-11865. DOI: 10.1021/jp9028968
2. Original optimizer in BDF developed by Dr. Yong Zhang.
This BDFOPT module can be used to find minimal points, saddle points and also conical intersection points, when combined with TD-DFT and RESP modules. For details of the interface, see bdfopt/, module/bdfopt_mod.F90,dlfind_module.F90, sys_util/bdf_dlfind_util.F90 for interface.
Current limitations
This preliminary version has several limitations:
1. Change of symmetry during optimization is not correctly handled for excited state optimization, because the correct input file needs to be prepared.
2. Conical intersection optimization does not work properly!
3. Since RESP only support nonrelativistic calculations currently, spin-free X2C based approach can not be used in optimization [to be changed in future].
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
Conical intersection with pp-TDA
$COMPASS Title CH2 Molecule test run, cc-pvqz Basis sto-3g # 6-31GP Geometry C 0.00000000 -0.67759997 -0.00000000 H 0.92414474 -1.21655197 0.00000000 H -0.92414474 -1.21655197 0.00000000 C -0.00000000 0.67759997 -0.00000000 H -0.92414474 1.21655197 0.00000000 H 0.92414474 1.21655197 -0.00000000 End geometry Check Skeleton $END $bdfopt solver 0 imulti 1 icoord 0 $end $XUANYUAN $END $SCF RHF charge 2 spin 1 $END $tddft imethod 4 itda 1 idiag 1 istore 1 iexit 2 crit_e 1.d-8 crit_vec 1.d-6 $end $resp geom norder 1 method 2 states 2 1 1 1 1 1 2 nfiles 1 $end $resp quad fnac double norder 1 method 2 pairs 1 1 1 1 1 1 2 nfiles 1 $end
General keywords
IPRT
SOLVER
=0, DLFIND; =1, BDF optimizer
MAXCYCLE
TOLGRAD
TOLENE
IOPT
Algorithm for optimization, default L-BFGS
ICOORD
Coordinates
IMULTI
multi-state optimization for conical intersection
ILINE
line search