VBFile 2-3
Révision datée du 12 juillet 2012 à 20:16 par Davidd59 (discussion | contributions) (Created page with ' return to Tutorial n°2 <pre> :::::::::::::: 2kek-3dew-vbscf.inp (inp files are the same for all questions in the exercise3) :::::::::::::: $contrl scftyp=rhf …')
:::::::::::::: 2kek-3dew-vbscf.inp (inp files are the same for all questions in the exercise3) :::::::::::::: $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 benzene using 6-31G C1 1 C 6.0 0.000000 1.386364 0.000000 C 6.0 1.200626 0.693182 0.000000 C 6.0 1.200626 -0.693182 0.000000 C 6.0 0.000000 -1.386364 0.000000 C 6.0 -1.200626 -0.693182 0.000000 C 6.0 -1.200626 0.693182 0.000000 H 1.0 0.000000 2.461821 0.000000 H 1.0 2.131999 1.230910 0.000000 H 1.0 2.131999 -1.230910 0.000000 H 1.0 0.000000 -2.461821 0.000000 H 1.0 -2.131999 -1.230910 0.000000 H 1.0 -2.131999 1.230910 0.000000 $end
:::::::::::::: 1kek-vbscf.xmi question1 and question2 :::::::::::::: Benzene 6-31G VBSCF $ctrl nmul=1 nao=6 nae=6 iscf=5 vbftyp=det iprint=3 nstr=1 orbtyp=hao frgtyp=sao guess=auto $end $stru 1:18 19 20 21 22 23 24 $end $frag 1 1 1 1 1 1 12 # this is number of atoms in each fragment pz 1 # atom number in particular fragment pz 2 pz 3 pz 4 pz 5 pz 6 spxy 1-12 $end $orb 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 # fragment number 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 1 2 3 4 5 6 $end
:::::::::::::: 2kek-3dew-vbscf.xmi question1 :::::::::::::: Benzene 6-31G VBSCF $ctrl nmul=1 nao=6 nae=6 iscf=5 vbftyp=det iprint=3 nstr=5 orbtyp=hao frgtyp=sao guess=auto $end $stru 1:18 19 20 21 22 23 24 1:18 24 19 20 21 22 23 1:18 19 22 20 21 23 24 1:18 19 20 21 24 22 23 1:18 19 24 20 23 21 22 $end $frag 1 1 1 1 1 1 12 # this is number of atoms in each fragment pz 1 # atom number in particular fragment pz 2 pz 3 pz 4 pz 5 pz 6 spxy 1-12 $end $orb 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 # fragment number 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 1 2 3 4 5 6 $end
:::::::::::::: vbscf-strc-full.xmi question2 :::::::::::::: Benzene 6-31G VBSCF $ctrl nmul=1 nao=6 nae=6 iscf=5 vbftyp=det iprint=3 str=full orbtyp=hao frgtyp=sao guess=auto $end $frag 1 1 1 1 1 1 12 # this is number of atoms in each fragment pz 1 # atom number in particular fragment pz 2 pz 3 pz 4 pz 5 pz 6 spxy 1-12 $end $orb 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 # fragment number 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 1 2 3 4 5 6 $end
:::::::::::::: 1kek-vbscf-bdo.xmi question2 :::::::::::::: Benzene 6-31G VBSCF $ctrl nmul=1 nao=6 nae=6 iscf=5 vbftyp=det iprint=3 nstr=1 orbtyp=bdo guess=read $end $stru 1:18 19 20 21 22 23 24 $end $orb 54*18 2*6 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 1-4 6-8 10-13 15-17 19-22 24-26 28-31 33-35 37-40 42-44 46-49 51-53 55-66 5 9 14 18 23 27 32 36 41 45 50 54 $end