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<HEAD>
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<TITLE>Footnotes</TITLE>
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<BODY BGCOLOR="#FFFFFF">
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<DL>
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<DT><A NAME="foot838">... machine</A><A
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HREF="node7.html#tex2html1"><SUP>5.1</SUP></A></DT>
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<DD>As returned by <TT>util_hostname()</TT> which
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maps to the output of the command <TT>hostname</TT> on Unix
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workstations.
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</PRE>
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</DD>
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<DT><A NAME="foot670">...
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separate</A><A
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HREF="node7.html#tex2html2"><SUP>5.2</SUP></A></DT>
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<DD>This is because on true shared-memory machines there
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is no choice but to allocate GAs from within a shared-memory
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segment, which is managed differently by the operating system.
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</PRE>
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</DD>
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<DT><A NAME="foot730">... sets</A><A
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HREF="node7.html#tex2html4"><SUP>5.3</SUP></A></DT>
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<DD>Complex objects are stored using a structured
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naming convention that is not matched by a simple wild card.
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot850">... notation</A><A
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HREF="node7.html#tex2html5"><SUP>5.4</SUP></A></DT>
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<DD>The notation
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<TT>lo:hi:inc</TT> denotes the integers <TT>lo</TT>, <TT>lo+inc</TT>,
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<TT>lo+2*inc</TT>, ..., <TT>hi</TT>
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</PRE>
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</DD>
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<DT><A NAME="foot852">... simulation</A><A
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HREF="node7.html#tex2html6"><SUP>5.5</SUP></A></DT>
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<DD>If theory is ``<TT>md</TT>'' this is not a QM/MM
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simulation and will result in an appropriate error
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot854">... charge</A><A
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HREF="node7.html#tex2html7"><SUP>5.6</SUP></A></DT>
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<DD>The charge directive, in conjunction with
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the charges of atomic nuclei (which can be changed via the geometry
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input, cf. Section <A HREF="node8.html#sec:cart">6.3</A>), determines the total number of
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electrons in the chemical system. Therefore, a <TT>charge n</TT>
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specification removes "n" electrons from the chemical system.
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Similarly, <TT>charge -n</TT> adds "n" electrons.
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot1298">... processed</A><A
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HREF="node8.html#tex2html9"><SUP>6.1</SUP></A></DT>
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<DD>For
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periodic systems, there are additional keywords within this
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directive (not yet documented), so having a keyword for the group
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name is useful.
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot1793">...
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contracted</A><A
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HREF="node9.html#tex2html13"><SUP>7.1</SUP></A></DT>
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<DD>Generally contracted meaning that the same
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primitive, Gaussian functions are contracted into multiple
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contracted functions using different contraction coefficients.
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Reuse of the radial functions increases the efficiency of integral
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generation.
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot1794">...
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functions</A><A
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HREF="node9.html#tex2html14"><SUP>7.2</SUP></A></DT>
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<DD>An <IMG
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WIDTH="20" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
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SRC="img60.gif"
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ALT="$sp$"> shell is two-component general contraction.
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However, the first component specifies an <IMG
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WIDTH="12" HEIGHT="14" ALIGN="BOTTOM" BORDER="0"
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SRC="img61.gif"
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ALT="$s$"> shell and the second a
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<IMG
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WIDTH="12" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
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SRC="img62.gif"
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ALT="$p$"> shell. Again, reuse of the radial functions increases the efficiency
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of integral generation.
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot2077">... Christiansen</A><A
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HREF="node10.html#tex2html15"><SUP>8.1</SUP></A></DT>
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<DD>l. F. Pacios and P. A. Christiansen,
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J. Chem. Phys. <B>82</B>, 2664 (1985)
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot2244">... Kroll</A><A
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HREF="node11.html#tex2html16"><SUP>9.1</SUP></A></DT>
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<DD>M. Douglas and N. M. Kroll, Ann. Phys. (N.Y.) <B>82</B>,
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89 (1974)
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot2245">... Hess</A><A
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HREF="node11.html#tex2html17"><SUP>9.2</SUP></A></DT>
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<DD>B.A. Hess, Phys. Rev. A <B>32</B>,
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756 (1985); <B>33</B>, 3742 (1986)
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot2246">... Dyall</A><A
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HREF="node11.html#tex2html18"><SUP>9.3</SUP></A></DT>
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<DD>K. G. Dyall,
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J. Chem. Phys. <B>100</B>, 2118 (1994)
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot2247">... level</A><A
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HREF="node11.html#tex2html19"><SUP>9.4</SUP></A></DT>
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<DD>K. G. Dyall,
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J. Chem. Phys. <B>106</B>, 9618 (1997); K. G. Dyall and T. Enevoldsen,
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J. Chem. Phys. <B>111</B>, 10000 (1999).
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</PRE>
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</DD>
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<DT><A NAME="foot2248">...
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operators</A><A
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HREF="node11.html#tex2html20"><SUP>9.5</SUP></A></DT>
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<DD>B.A. Hess, Phys. Rev. A <B>32</B>, 756 (1985)
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</DD>
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<DT><A NAME="foot2249">... operators</A><A
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HREF="node11.html#tex2html21"><SUP>9.6</SUP></A></DT>
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<DD>B.A. Hess, Phys. Rev. A <B>33</B>, 3742 (1986)
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</DD>
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<DT><A NAME="foot2250">...osch</A><A
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HREF="node11.html#tex2html22"><SUP>9.7</SUP></A></DT>
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<DD>O.D. Häberlen, N. Rösch,
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Chem. Phys. Lett. <B>199</B>, 491 (1992)
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</DD>
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<DT><A NAME="foot2251">... Hirao</A><A
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HREF="node11.html#tex2html23"><SUP>9.8</SUP></A></DT>
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<DD>T. Nakajima
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and K. Hirao, Chem. Phys. Lett. <B>329</B>, 5111 (2000); T. Nakajima and K. Hirao,
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J. Chem. Phys. <B>113</B>, 7786 (2000)
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot2584">...<IMG
|
|
WIDTH="48" HEIGHT="31" ALIGN="MIDDLE" BORDER="0"
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SRC="img92.gif"
|
|
ALT="$(6 7 8 9)$"></A><A
|
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HREF="node12.html#tex2html24"><SUP>10.1</SUP></A></DT>
|
|
<DD>The cyclic permutation <IMG
|
|
WIDTH="48" HEIGHT="31" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img92.gif"
|
|
ALT="$(6 7 8 9)$"> maps the
|
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ordered list <TT>6 7 8 9</TT> into <TT>9 6 7 8</TT>.
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot2590">... SCF</A><A
|
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HREF="node12.html#tex2html25"><SUP>10.2</SUP></A></DT>
|
|
<DD>This can be seen by considering
|
|
a one-electron approximation to the closed-shell RHF Hessian in
|
|
canonical orbitals, <!-- MATH
|
|
$A_{ia,jb} = 4 \delta_{ij} \delta_{ab}
|
|
(\epsilon_a - \epsilon_i)$
|
|
-->
|
|
<IMG
|
|
WIDTH="169" HEIGHT="31" ALIGN="MIDDLE" BORDER="0"
|
|
SRC="img105.gif"
|
|
ALT="$A_{ia,jb} = 4 \delta_{ij} \delta_{ab}
|
|
(\epsilon_a - \epsilon_i)$">. Similarly, the level shift
|
|
should be twice as large for UHF.
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot3421">... scheme</A><A
|
|
HREF="node13.html#tex2html28"><SUP>11.1</SUP></A></DT>
|
|
<DD>B.I. Dunlap,
|
|
J.W.D. Connolly and J.R. Sabin, J. Chem. Phys. <B>71</B>, 4993 (1979)
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<PRE>.
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</PRE>
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</DD>
|
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<DT><A NAME="foot3424">...
|
|
Alder</A><A
|
|
HREF="node13.html#tex2html29"><SUP>11.2</SUP></A></DT>
|
|
<DD>D.M. Ceperley and B.J. Alder, Phys. Rev. Lett. <B>45</B>, 566 (1980).
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<PRE>.
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</PRE>
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</DD>
|
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<DT><A NAME="foot3430">... subspace</A><A
|
|
HREF="node13.html#tex2html31"><SUP>11.3</SUP></A></DT>
|
|
<DD>P. Pulay, Chem. Phys.
|
|
Lett. <B>73</B>, 393 (1980) and P. Pulay, J. Comp. Chem. <B>3</B>,
|
|
566 (1982)
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<PRE>.
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</PRE>
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</DD>
|
|
<DT><A NAME="foot3431">...Level-Shifting</A><A
|
|
HREF="node13.html#tex2html32"><SUP>11.4</SUP></A></DT>
|
|
<DD>M.F. Guest and
|
|
V.R. Saunders, Mol. Phys. <B>28</B>, 819 (1974)
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<PRE>.
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</PRE>
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</DD>
|
|
<DT><A NAME="foot3432">... in</A><A
|
|
HREF="node13.html#tex2html33"><SUP>11.5</SUP></A></DT>
|
|
<DD>A. D. Rabuck and G. E. Scuseria, J. Chem. Phys <B>110</B>,695
|
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(1999)
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<PRE>.
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</PRE>
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</DD>
|
|
<DT><A NAME="foot3300">... components</A><A
|
|
HREF="node13.html#tex2html38"><SUP>11.6</SUP></A></DT>
|
|
<DD>The subroutine
|
|
for the Lebedev grid was derived from a routine supplied by M. Causà
|
|
of the University of Torino and from the grid points supplied by
|
|
D.N. Laikov from Moscow State University.
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<PRE>.
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</PRE>
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</DD>
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|
<DT><A NAME="foot3435">... below.</A><A
|
|
HREF="node13.html#tex2html39"><SUP>11.7</SUP></A></DT>
|
|
<DD>
|
|
V.I. Lebedev and D.N. Laikov, Doklady Mathematics <B>366</B>, 741
|
|
(1999).
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot4507">... (CIS),</A><A
|
|
HREF="node16.html#tex2html42"><SUP>14.1</SUP></A></DT>
|
|
<DD>J. B. Foreman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. <B>96,</B> 135 (1992).
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot4508">... (TDDFT),</A><A
|
|
HREF="node16.html#tex2html43"><SUP>14.2</SUP></A></DT>
|
|
<DD>C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. <B>104,</B> 5134 (1996);
|
|
R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. <B>256,</B> 454 (1996);
|
|
R. Bauernschmitt, M. Häser, O. Treutler, and R. Ahlrichs, Chem. Phys. Lett. <B>264,</B> 573 (1997).
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<PRE>.
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</PRE>
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</DD>
|
|
<DT><A NAME="foot4509">... TDDFT.</A><A
|
|
HREF="node16.html#tex2html44"><SUP>14.3</SUP></A></DT>
|
|
<DD> S. Hirata and M. Head-Gordon, Chem. Phys. Lett. <B>314,</B> 291 (1999).
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<PRE>.
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</PRE>
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</DD>
|
|
<DT><A NAME="foot4510">... problem).</A><A
|
|
HREF="node16.html#tex2html45"><SUP>14.4</SUP></A></DT>
|
|
<DD>E. R. Davidson, J. Comput. Phys. <B>17,</B> 87 (1975); J. Olsen, H. J. Aa. Jensen, and P. Jørgensen, J. Comput. Phys. <B>74,</B> 265 (1988).
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<PRE>.
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</PRE>
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</DD>
|
|
<DT><A NAME="foot4511">... Baerends,</A><A
|
|
HREF="node16.html#tex2html46"><SUP>14.5</SUP></A></DT>
|
|
<DD>R. van Leeuwen and E. J. Baerends, Phys. Rev. A <B>49,</B> 2421 (1994).
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<PRE>.
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</PRE>
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</DD>
|
|
<DT><A NAME="foot4512">... Salahub,</A><A
|
|
HREF="node16.html#tex2html47"><SUP>14.6</SUP></A></DT>
|
|
<DD>M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. <B>108,</B> 4439 (1998).
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<PRE>.
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</PRE>
|
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</DD>
|
|
<DT><A NAME="foot4513">... Dixon.</A><A
|
|
HREF="node16.html#tex2html48"><SUP>14.7</SUP></A></DT>
|
|
<DD>S. Hirata, C.-G. Zhan, E. Aprà, T. L. Windus, and D. A. Dixon, J. Phys. Chem. A <B>107,</B> 10154 (2003).
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot4514">... reference.</A><A
|
|
HREF="node16.html#tex2html49"><SUP>14.8</SUP></A></DT>
|
|
<DD>D. Maurice and M. Head-Gordon, J. Phys. Chem. <B>100,</B> 6131 (1996).
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<PRE>.
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</DD>
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<DT><A NAME="foot4515">... results.</A><A
|
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HREF="node16.html#tex2html50"><SUP>14.9</SUP></A></DT>
|
|
<DD>M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. <B>108,</B> 4439 (1998).
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot4516">... states.</A><A
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HREF="node16.html#tex2html51"><SUP>14.10</SUP></A></DT>
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<DD>S. Hirata and M. Head-Gordon, Chem. Phys. Lett. <B>302,</B> 375 (1999).
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot4517">... Handy</A><A
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HREF="node16.html#tex2html52"><SUP>14.11</SUP></A></DT>
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<DD>D. J. Tozer and N. C. Handy, J. Chem. Phys. <B>109,</B> 10180 (1998).
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot4518">... calculation.</A><A
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HREF="node16.html#tex2html53"><SUP>14.12</SUP></A></DT>
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<DD>S. Hirata, C.-G. Zhan, E. Aprà, T. L. Windus, and D. A. Dixon, J. Phys. Chem. A <B>107,</B> 10154 (2003).
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<PRE>.
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</DD>
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<DT><A NAME="foot4519">... Dixon.</A><A
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HREF="node16.html#tex2html54"><SUP>14.13</SUP></A></DT>
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<DD>C.-G. Zhan, J. A. Nichols, and D. A. Dixon, J. Phys. Chem. A <B>107,</B> 4184 (2003).
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<PRE>.
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</DD>
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<DT><A NAME="foot6243">... desire.</A><A
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HREF="node23.html#tex2html61"><SUP>21.1</SUP></A></DT>
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<DD>If you have done a geometry
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optimization and hessian generation in the same input deck using a
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small basis set, you must make sure you delete the <TT>name.stpr41</TT>
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file since stepper will by default use that hessian and not the one in
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the <TT>name.hess</TT> file
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<PRE>.
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</DD>
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<DT><A NAME="foot6706">... intensities</A><A
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HREF="node27.html#tex2html64"><SUP>25.1</SUP></A></DT>
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<DD>Intensities are only computed if the dipole
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derivatives are available; these are computed by default for most
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methods that use the finite difference driver routines
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<PRE>.
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</DD>
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<DT><A NAME="foot6708">... element.</A><A
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HREF="node27.html#tex2html65"><SUP>25.2</SUP></A></DT>
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<DD>c.f., "The
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Elements" by John Emsley, Oxford University Press, (C) 1989, ISBN
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0-19-855237-8.
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<PRE>.
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</DD>
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<DT><A NAME="foot6710">...
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intensities</A><A
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HREF="node27.html#tex2html66"><SUP>25.3</SUP></A></DT>
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<DD>The geometry specification at the point where the
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hessian is computed must be the default ``geometry'' on the current
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run-time-data-base for the projection to work properly.
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot9533">... results</A><A
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HREF="node35.html#tex2html75"><SUP>33.1</SUP></A></DT>
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<DD>c.f., Singh and Kollman, J. Comp. Chem.
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<B>7</B>, 718 (1986); M. J. Field, P. A. Bash and M. Karplus, J.
|
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Comp. Chem. <B>11</B>, 700, (1990); J. Gao, ``Methods and
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Applications of Combined Quantum Mechanical and Molecular Mechanical
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Potentials.'' In <I>Reviews in Computational Chemistry</I>;
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K. B. Lipkowitz, D. B. Boyd, Eds.; VCH Publishers: New York;
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Vol. 7, pp 119-185 (1995); and M. A. Thompson and G. K. Schenter, J.
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Phys. Chem <B>99</B> 6374 (1995)
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot9512">... gradients</A><A
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HREF="node35.html#tex2html76"><SUP>33.2</SUP></A></DT>
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<DD>The QM/MM method will work with numerical
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gradients available in NWChem, but it is expected that the
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performance will not allow any substantive simulations
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot9514">... geometry</A><A
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HREF="node35.html#tex2html77"><SUP>33.3</SUP></A></DT>
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<DD>Any geometry information in the
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traditional form will be ignored
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<PRE>.
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</PRE>
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</DD>
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<DT><A NAME="foot13160">... independent</A><A
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HREF="node44.html#tex2html100"><SUP>D.1</SUP></A></DT>
|
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<DD>Machine
|
|
dependence within the input arises from file names, machine
|
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specific resources, and differing services provided by the operating system.
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<PRE>.
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</DD>
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<DT><A NAME="foot13166">... TCGMSG</A><A
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HREF="node44.html#tex2html101"><SUP>D.2</SUP></A></DT>
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<DD>Where required
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TCGMSG is automatically built with NWChem.
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<PRE>.
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