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54 lines
1.1 KiB
Groff
54 lines
1.1 KiB
Groff
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.\" Man page generated from reStructuredText.
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.TH "NATURAL_ORBITALS" "1" "Jan 11, 2019" "2.0" "Quantum Package"
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.SH NAME
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natural_orbitals \- | Quantum Package >
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.
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.nr rst2man-indent-level 0
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.
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.de1 rstReportMargin
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\\$1 \\n[an-margin]
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level \\n[rst2man-indent-level]
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level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
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-
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\\n[rst2man-indent0]
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\\n[rst2man-indent1]
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\\n[rst2man-indent2]
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..
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.de1 INDENT
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.\" .rstReportMargin pre:
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. RS \\$1
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. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
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. nr rst2man-indent-level +1
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.\" .rstReportMargin post:
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..
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.de UNINDENT
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. RE
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.\" indent \\n[an-margin]
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.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
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.nr rst2man-indent-level -1
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.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
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.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
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..
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.sp
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To produce state\-average natural orbitals, run
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.INDENT 0.0
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.INDENT 3.5
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.sp
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.nf
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.ft C
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qp_run save_natorb file.ezfio
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.ft P
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.fi
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.UNINDENT
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.UNINDENT
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.sp
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The MOs will be replaced, so the two\-electron integrals and the wave function
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are invalidated as well.
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.SH AUTHOR
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A. Scemama, E. Giner
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.SH COPYRIGHT
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2018, A. Scemama, E. Giner
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.\" Generated by docutils manpage writer.
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.
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