Differences between revisions 10 and 12 (spanning 2 versions)

BDF User's guide

Contents

Insert introduction of BDF module at here.

Run BDF

drt - Generate DRTs in GUGA.

grad - Gradient.

mcscf - Multi-configrational self-consistent-field program

mp2 - MP2 program

mrci - Multi-reference configuration interaction program.

local - Localization of molecule orbital.

scf - Self-consistent-field program

xuanyuan - 1e and 2e integrals

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+== Run BDF ==

== BDF Flowchat ==

== Input style ==
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-=== compass ===
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-[[drt]]
+[[drt]] - Generate DRTs in GUGA.
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+Line 34:
-[[grad]]
+[[grad]] - Gradient.
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-[[mcscf]]
+[[mcscf]] - Multi-configrational self-consistent-field program
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-[[mp2]]
+[[mp2]] - MP2 program
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+Line 40:
-[[mrci]]
+[[mrci]] - Multi-reference configuration interaction program.
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-[[local]]
+[[local]] - Localization of molecule orbital.
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+Line 44:
-[[scf]]
+[[scf]] - Self-consistent-field program
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-[[xuanyuan]]
+[[xuanyuan]] - 1e and 2e integrals