QuantumPackage/man/molden.1

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.TH "MOLDEN" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.SH NAME
molden \-  | Quantum Package >
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.nr rst2man-indent-level 0
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.de1 rstReportMargin
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level \\n[rst2man-indent-level]
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
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.de1 INDENT
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.INDENT 0.0
.INDENT 3.5
Produces a Molden file
.sp
Needs:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBnucl_list_shell_aos\fP
.IP \(bu 2
\fBmo_occ\fP
.IP \(bu 2
\fBezfio_filename\fP
.IP \(bu 2
\fBmo_coef\fP
.IP \(bu 2
\fBao_coef\fP
.IP \(bu 2
\fBao_power\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBfock_matrix_mo\fP
.IP \(bu 2
\fBao_num\fP
.IP \(bu 2
\fBao_prim_num\fP
.IP \(bu 2
\fBmo_num\fP
.IP \(bu 2
\fBnucl_coord\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBao_l\fP
.IP \(bu 2
\fBnucl_charge\fP
.IP \(bu 2
\fBao_expo\fP
.IP \(bu 2
\fBelement_name\fP
.IP \(bu 2
\fBnucl_num\fP
.UNINDENT
.UNINDENT
.sp
Calls:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBisort()\fP
.UNINDENT
.INDENT 2.0
.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
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