1999-05-07 06:57:52 +00:00
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Visualizing the results of molecular orbital calculations
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2000-06-07 16:59:47 +00:00
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1) MO program: gaussian, gamess, mopac, etc.
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2) display molecule in 3D: geo-opt, single-point, nomal mode (animation)
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3) density: contour plot or 3D view for electron density and MO coefficient
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1999-05-07 06:57:52 +00:00
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Everything what you want about MO calculation can be seen.
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1999-07-17 14:50:53 +00:00
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WWW: http://www.caos.kun.nl/~schaft/molden/molden.html
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1999-05-07 06:57:52 +00:00
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2000-06-07 16:59:47 +00:00
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You must set the environmental variable ether ORIGINALBINARY=yes or
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MYBINARY=yes. The latter will be used for building up your own binary,
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which is specially customized.
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web site, shown above.
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Acknowledgement: Porting to 4.0-CURRENT (__FreeBSD_version == 400005)
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and later versions have been assisted greatly by Glenn Johnson
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<gjohnson@nola.srrc.usda.gov>, thanks a lot !
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1999-05-07 06:57:52 +00:00
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--
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rmiya
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