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| 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 == 1. Change of symmetry during optimization is not correctly handled for excited state optimization, because the correct input file needs to be prepared. == Examples == === Ground-state opt === |
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| Geometry optimiser of BDF package. This module can be used to find minimal points, saddle points and also conical intersection points. | $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 |
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| === 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 $end }}} |
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| === Keyword1 === {{{#!wiki xxx }}} === Keyword2 === {{{#!wiki xxx }}} == Expert keywords == === Keyword3 === {{{#!wiki xxx }}} === Keyword4 === {{{#!wiki xxx }}} |
=== IPRT === |
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| = Depend Files = | === SOLVER === =0, DLFIND; =1, BDF optimizer |
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| || Filename || Description || Format || || || || || |
=== MAXCYCLE === |
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| = Examples = | === TOLGRAD === |
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| = Insert latex = You can insert latex formula as {{{#!latex \begin{equation} \rho_{\mu}=\sum_i w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i) \end{equation} }}} |
=== TOLENE === |
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| You can also insert a latex formular inline The basis is <<latex($\chi_{\mu}$)>> |
=== IOPT === Algorithm for optimization, default L-BFGS === ICOORD === Coordinates === IMULTI === multi-state optimization for conical intersection === ILINE === line search |
bdfopt
Contents
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
1. Change of symmetry during optimization is not correctly handled for excited state optimization, because the correct input file needs to be prepared.
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
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