mirror of
https://github.com/nwchemgit/nwchem.git
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102 lines
2.2 KiB
Text
102 lines
2.2 KiB
Text
echo
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start ptatom
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geometry pt units au
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symmetry oh
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Pt 0 0 0
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end
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geometry pt-bq units au
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#symmetry oh
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Pt 0 0 0
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bq 0 7 0 charge -0.25
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bq 0 -7 0 charge -0.25
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bq 7 0 0 charge -0.25
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bq -7 0 0 charge -0.25
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end
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BASIS "ao basis" PRINT
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#BASIS SET: (8s,7p,6d) -> [6s,5p,3d]
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Pt S
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16.5595630 -0.8849447
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13.8924400 1.5011228
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5.8536080 -1.5529012
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Pt S
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1.2873200 1.0000000
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Pt S
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0.6047320 1.0000000
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Pt S
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0.1427830 1.0000000
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Pt S
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0.0509690 1.0000000
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Pt S
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0.0150000 1.0000000
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Pt P
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7.9251750 4.9530757
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7.3415380 -5.8982100
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Pt P
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1.9125150 0.3047425
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1.0715450 0.7164894
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Pt P
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0.4379170 1.0000000
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Pt P
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0.0936210 1.0000000
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Pt P
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0.0278020 1.0000000
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Pt D
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3.9395310 -0.5826439
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3.5877770 0.5922576
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1.2862310 0.4736921
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0.5198140 0.5765202
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Pt D
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0.1747150 1.0000000
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Pt D
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0.0500000 1.0000000
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END
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# ELEMENTS REFERENCES
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# --------- ----------
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#
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ECP
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Pt nelec 60
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Pt ul
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2 1.000000000 0.000000000
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Pt S
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2 13.428651000 579.223861000
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2 6.714326000 29.669491000
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Pt P
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2 10.365944000 280.860774000
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2 5.182972000 26.745382000
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Pt D
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2 7.600479000 120.396444000
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2 3.800240000 15.810921000
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Pt F
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2 3.309569000 24.314376000
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Pt G
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2 5.277289000 -24.218675000
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END
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dft
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max_ovl
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mult 3
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odft
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xc xpbe96 cpbe96
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iterations 1000
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end
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set geometry pt-bq
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charge -1
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dft
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vectors input atomic output pt.mos
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end
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task dft
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set geometry pt
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charge 0
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dft
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vectors input pt.mos
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end
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task dft
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