| 6:58:53 AM PDT - Sun, Apr 27th 2014 |
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Hello everyone, I do a single point scf energy about 60 atoms. When I add 'direct' to scf, I find it was very solwly. When I take off the 'direction' , it generate very large files. In my opinion, doing a single point seems very quickly. How I do about it ? Tkanks for advices. Following is my input.
start bivo4
title "hole-1-2"
memory 1000 mb
geometry h1c
symmetry c1
H 1.535194388 11.714038867 7.580073815
...
bq 5.092579122 16.875734609 6.236121041 charge -1
O 5.094390875 16.887153357 6.236116132
..
V 6.472118910 16.197716906 7.138966149
V 6.380065326 18.721560474 4.229332789
V 6.485554432 13.657895936 4.238509117
Bi 3.746620001 13.660639184 7.199431596
Bi 3.721899888 16.258081951 4.089651286
Bi 3.764741849 18.792922198 7.239039624
end
geometry h1n
symmetry c1
H 1.535194388 11.714038867 7.580073815
..
O 5.094390875 16.887153357 6.236116132
...
V 6.472118910 16.197716906 7.138966149
V 6.380065326 18.721560474 4.229332789
V 6.485554432 13.657895936 4.238509117
Bi 3.746620001 13.660639184 7.199431596
Bi 3.721899888 16.258081951 4.089651286
Bi 3.764741849 18.792922198 7.239039624
end
basis
O library 6-31G
H library 6-31G
V library ahlrichs_vtz
Bi library aug-cc-pv5z-pp
end
set geometry h1c
scf
maxiter 20
doublet;uhf;vectors input atomic output h1c.mo
end
task scf ignore
set geometry h1n
charge 1
scf
maxiter 20
doublet;uhf;vectors input h1c.mo output h1.mo
end
task scf ignore
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