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[[VBTutorial2| return to Tutorial n°2]] | [[VBTutorial2| return to Tutorial n°2]] | ||
| + | <pre> | ||
| + | :::::::::::::: | ||
| + | vbscf-strc-full.inp (inp files are the same for all questions in the exercise2) | ||
| + | :::::::::::::: | ||
| + | $contrl scftyp=rhf runtyp=energy nprint=9 mult=1 $end | ||
| + | $contrl vbtyp=xmvb $end | ||
| + | $system timlim=36000 mwords=50 $end | ||
| + | $eldens ieden=1 $end | ||
| + | $basis gbasis=n31 NGAUSS=6 $end | ||
| + | $data | ||
| + | O3 using 6-31G | ||
| + | C1 1 | ||
| + | O 8.0 0.000000 -1.083316 -0.217322 | ||
| + | O 8.0 0.000000 0.000000 0.434645 | ||
| + | O 8.0 0.000000 1.083316 -0.217322 | ||
| + | $end | ||
| + | </pre> | ||
| − | + | <pre> | |
| + | :::::::::::::: | ||
| + | vbscf-strc-full.xmi | ||
| + | :::::::::::::: | ||
| + | O3 VBSCF | ||
| + | $ctrl | ||
| + | nmul=1 nao=3 nae=4 | ||
| + | iscf=5 vbftyp=det iprint=3 | ||
| + | str=full orbtyp=hao frgtyp=sao guess=auto boys | ||
| + | $end | ||
| + | $frag | ||
| + | 1 1 1 3 # this is number of atoms in each fragment | ||
| + | px 1 # atom number in particular fragment | ||
| + | px 2 | ||
| + | px 3 | ||
| + | spyz 1-3 | ||
| + | $end | ||
| + | $orb | ||
| + | 1 1 1 1 1 1 1 1 1 1 1 1 1 | ||
| + | 4 # fragment number | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 1 | ||
| + | 2 | ||
| + | 3 | ||
| + | $end | ||
| + | |||
| + | </pre> | ||
| + | |||
| + | <pre> | ||
| + | :::::::::::::: | ||
| + | vbscf-3cov-1ion.xmi | ||
| + | :::::::::::::: | ||
| + | O3 VBSCF | ||
| + | $ctrl | ||
| + | nmul=1 nao=3 nae=4 | ||
| + | iscf=5 vbftyp=det iprint=3 | ||
| + | nstr=4 orbtyp=hao frgtyp=sao guess=auto | ||
| + | $end | ||
| + | $stru | ||
| + | 1:10 11 11 12 13 | ||
| + | 1:10 13 13 11 12 | ||
| + | 1:10 12 12 11 13 | ||
| + | 1:10 11 11 13 13 | ||
| + | $end | ||
| + | $frag | ||
| + | 1 1 1 3 # this is number of atoms in each fragment | ||
| + | px 1 # atom number in particular fragment | ||
| + | px 2 | ||
| + | px 3 | ||
| + | spyz 1-3 | ||
| + | $end | ||
| + | $orb | ||
| + | 1 1 1 1 1 1 1 1 1 1 1 1 1 | ||
| + | 4 # fragment number | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 1 | ||
| + | 2 | ||
| + | 3 | ||
| + | $end | ||
| + | |||
| + | </pre> | ||
| + | |||
| + | <pre> | ||
| + | :::::::::::::: | ||
| + | bovb-3cov-1ion.xmi | ||
| + | :::::::::::::: | ||
| + | O3 BOVB | ||
| + | $ctrl | ||
| + | nmul=1 | ||
| + | iscf=2 vbftyp=det iprint=3 | ||
| + | nstr=4 orbtyp=hao frgtyp=sao guess=read | ||
| + | bovb | ||
| + | $end | ||
| + | $stru | ||
| + | 1:10 11 11 12 13 | ||
| + | 1:10 13 13 11 12 | ||
| + | 1:10 12 12 11 13 | ||
| + | 1:10 11 11 13 13 | ||
| + | $end | ||
| + | $frag | ||
| + | 1 1 1 3 # this is number of atoms in each fragment | ||
| + | px 1 # atom number in particular fragment | ||
| + | px 2 | ||
| + | px 3 | ||
| + | spyz 1-3 | ||
| + | $end | ||
| + | $orb | ||
| + | 1 1 1 1 1 1 1 1 1 1 1 1 1 | ||
| + | 4 # fragment number | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 4 | ||
| + | 1 | ||
| + | 2 | ||
| + | 3 | ||
| + | $end | ||
| + | |||
| + | </pre> | ||
Dernière version du 12 juillet 2012 à 20:04
:::::::::::::: vbscf-strc-full.inp (inp files are the same for all questions in the exercise2) :::::::::::::: $contrl scftyp=rhf runtyp=energy nprint=9 mult=1 $end $contrl vbtyp=xmvb $end $system timlim=36000 mwords=50 $end $eldens ieden=1 $end $basis gbasis=n31 NGAUSS=6 $end $data O3 using 6-31G C1 1 O 8.0 0.000000 -1.083316 -0.217322 O 8.0 0.000000 0.000000 0.434645 O 8.0 0.000000 1.083316 -0.217322 $end
:::::::::::::: vbscf-strc-full.xmi :::::::::::::: O3 VBSCF $ctrl nmul=1 nao=3 nae=4 iscf=5 vbftyp=det iprint=3 str=full orbtyp=hao frgtyp=sao guess=auto boys $end $frag 1 1 1 3 # this is number of atoms in each fragment px 1 # atom number in particular fragment px 2 px 3 spyz 1-3 $end $orb 1 1 1 1 1 1 1 1 1 1 1 1 1 4 # fragment number 4 4 4 4 4 4 4 4 4 1 2 3 $end
:::::::::::::: vbscf-3cov-1ion.xmi :::::::::::::: O3 VBSCF $ctrl nmul=1 nao=3 nae=4 iscf=5 vbftyp=det iprint=3 nstr=4 orbtyp=hao frgtyp=sao guess=auto $end $stru 1:10 11 11 12 13 1:10 13 13 11 12 1:10 12 12 11 13 1:10 11 11 13 13 $end $frag 1 1 1 3 # this is number of atoms in each fragment px 1 # atom number in particular fragment px 2 px 3 spyz 1-3 $end $orb 1 1 1 1 1 1 1 1 1 1 1 1 1 4 # fragment number 4 4 4 4 4 4 4 4 4 1 2 3 $end
:::::::::::::: bovb-3cov-1ion.xmi :::::::::::::: O3 BOVB $ctrl nmul=1 iscf=2 vbftyp=det iprint=3 nstr=4 orbtyp=hao frgtyp=sao guess=read bovb $end $stru 1:10 11 11 12 13 1:10 13 13 11 12 1:10 12 12 11 13 1:10 11 11 13 13 $end $frag 1 1 1 3 # this is number of atoms in each fragment px 1 # atom number in particular fragment px 2 px 3 spyz 1-3 $end $orb 1 1 1 1 1 1 1 1 1 1 1 1 1 4 # fragment number 4 4 4 4 4 4 4 4 4 1 2 3 $end