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| == Current limitations == 1. Change of symmetry during optimization is not correctly handled for excited state optimization. == 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 $end }}} |
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| === Keyword1 === | === Maxcycle === |
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| === Keyword2 === | === Method === |
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| == Expert keywords == === Keyword3 === {{{#!wiki xxx }}} === Keyword4 === {{{#!wiki xxx }}} = Depend Files = || Filename || Description || Format || || || || || = Examples = = Insert latex = You can insert latex formula as {{{#!latex \begin{equation} \rho_{\mu}=\sum_i w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i) \end{equation} }}} You can also insert a latex formular inline The basis is <<latex($\chi_{\mu}$)>> |
bdfopt
Contents
Geometry optimiser of BDF package. This module can be used to find minimal points, saddle points and also conical intersection points.
Current limitations
1. Change of symmetry during optimization is not correctly handled for excited state optimization.
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