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svn-origin-rev: 1668
This commit is contained in:
Matthias Krack 2003-10-09 11:09:46 +00:00
parent e8b7c59216
commit d3edbc5c44
2 changed files with 17 additions and 4 deletions
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18
tests/QS/molecular_states.inp
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@ -2,7 +2,11 @@
PROGRAM Quickstep
PROJECT molecular_states
IOLEVEL 10
FFTLIB FFTSG
FFTLIB FFTESSL
&END
&IO
COORD_FILE sample_pdb/water_32.pdb
&END
&CNTL
@ -15,8 +19,8 @@
&SETUP
cell
parameter 9.865 0.000 0.000 &
0.000 9.865 0.000 &
0.000 0.000 9.865
0.000 9.865 0.000 &
0.000 0.000 9.865
end cell
&END
@ -39,6 +43,14 @@
MOLECULAR_STATES
&END
&MOLECULE TIP3
ATOMS
O O
H H
H H
END
&END
&KIND H
BASIS_SET DZV-GTH-PADE
POTENTIAL GTH

3
tests/QS/sample_pdb/water_32.pdb
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@ -1,5 +1,6 @@
REMARK PDB
REMARK TITLE
&COORD pdb
ATOM 1 O TIP3 0 -4.583 5.333 1.560 1.00 0.00 WAT
ATOM 2 H TIP3 0 -3.777 5.331 0.943 1.00 0.00 WAT
ATOM 3 H TIP3 0 -5.081 4.589 1.176 1.00 0.00 WAT
@ -96,4 +97,4 @@ ATOM 93 H TIP3 30 -0.403 -1.349 0.873 1.00 0.00 WAT
ATOM 94 O TIP3 31 3.655 3.021 0.988 1.00 0.00 WAT
ATOM 95 H TIP3 31 2.706 3.053 1.282 1.00 0.00 WAT
ATOM 96 H TIP3 31 3.542 2.615 0.020 1.00 0.00 WAT
END
&END