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<TITLE>B. Sample input files</TITLE>
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<B> Next:</B> <A NAME="tex2html1828"
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HREF="node43.html">C. Examples of geometries</A>
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<B> Up:</B> <A NAME="tex2html1824"
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HREF="user.html">user</A>
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<B> Previous:</B> <A NAME="tex2html1818"
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HREF="node41.html">A. Standard Basis Sets</A>
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  <B> <A NAME="tex2html1826"
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HREF="node2.html">Contents</A></B>
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<BR>
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<BR>
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<!--End of Navigation Panel-->
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<!--Table of Child-Links-->
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<A NAME="CHILD_LINKS"><STRONG>Subsections</STRONG></A>
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<UL>
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<LI><A NAME="tex2html1829"
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HREF="node42.html#SECTION004210000000000000000">B.1 Water SCF calculation and geometry optimization in a 6-31g basis</A>
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<UL>
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<LI><A NAME="tex2html1830"
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HREF="node42.html#SECTION004211000000000000000">B.1.1 Job 1. Single point SCF energy</A>
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<LI><A NAME="tex2html1831"
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HREF="node42.html#SECTION004212000000000000000">B.1.2 Job 2. Restarting and perform a geometry optimization</A>
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</UL>
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<BR>
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<LI><A NAME="tex2html1832"
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HREF="node42.html#SECTION004220000000000000000">B.2 Compute the polarizability of Ne using finite field</A>
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<UL>
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<LI><A NAME="tex2html1833"
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HREF="node42.html#SECTION004221000000000000000">B.2.1 Job 1. Compute the atomic energy</A>
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<LI><A NAME="tex2html1834"
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HREF="node42.html#SECTION004222000000000000000">B.2.2 Job 2. Compute the energy with applied field</A>
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</UL>
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<BR>
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<LI><A NAME="tex2html1835"
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HREF="node42.html#SECTION004230000000000000000">B.3 SCF energy of H<IMG
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WIDTH="11" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
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SRC="img5.gif"
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ALT="$_2$">CO using ECPs for C and O</A>
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<LI><A NAME="tex2html1836"
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HREF="node42.html#SECTION004240000000000000000">B.4 MP2 optimization and CCSD(T) on nitrogen</A>
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</UL>
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<!--End of Table of Child-Links-->
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<HR>
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<H1><A NAME="SECTION004200000000000000000">
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B. Sample input files</A>
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</H1>
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<A NAME="sec:sample"></A>
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<H1><A NAME="SECTION004210000000000000000"></A>
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<A NAME="sec:sample1"></A>
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<BR>
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B.1 Water SCF calculation and geometry optimization in a 6-31g basis
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</H1>
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<P>
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The input file in section <A HREF="node4.html#sec:getstart">2</A> performs a geometry optimization
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in a single task. A single point SCF energy calculation is performed and then
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restarted to perform the optimization (both could of course be
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performed in a single task).
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<P>
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<H2><A NAME="SECTION004211000000000000000">
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B.1.1 Job 1. Single point SCF energy</A>
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</H2>
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<P>
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<PRE>
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start h2o
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title "Water in 6-31g basis set"
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geometry units au
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O 0.00000000 0.00000000 0.00000000
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H 0.00000000 1.43042809 -1.10715266
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H 0.00000000 -1.43042809 -1.10715266
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end
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basis
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H library 6-31g
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O library 6-31g
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end
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task scf
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</PRE>
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<P>
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The final energy should be -75.983998.
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<P>
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<H2><A NAME="SECTION004212000000000000000">
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B.1.2 Job 2. Restarting and perform a geometry optimization</A>
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</H2>
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<P>
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<PRE>
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restart h2o
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title "Water geometry optimization"
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task scf optimize
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</PRE>
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<P>
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There is no need to specify anything that has not changed from the
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previous input deck, though it will do no harm to repeat it.
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<P>
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<H1><A NAME="SECTION004220000000000000000"></A>
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<A NAME="sec:sample2"></A>
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<BR>
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B.2 Compute the polarizability of Ne using finite field
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</H1>
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<P>
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<H2><A NAME="SECTION004221000000000000000">
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B.2.1 Job 1. Compute the atomic energy</A>
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</H2>
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<P>
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<PRE>
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start ne
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title "Neon"
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geometry; ne 0 0 0; end
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basis spherical
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ne library aug-cc-pvdz
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end
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scf; thresh 1e-10; end
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task scf
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</PRE>
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<P>
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The final energy should be -128.496350.
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<P>
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<H2><A NAME="SECTION004222000000000000000">
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B.2.2 Job 2. Compute the energy with applied field</A>
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</H2>
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<P>
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An external field may be simulated with point charges. The charges
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here apply a field of magnitude 0.01 atomic units to the atom at the
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origin. Since the basis functions have not been reordered by the
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additional centers we can also restart from the previous vectors,
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which is the default for a restart job.
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<P>
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<PRE>
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restart ne
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title "Neon in electric field"
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geometry units atomic
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bq1 0 0 100 charge 50
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ne 0 0 0
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bq2 0 0 -100 charge -50
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end
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task scf
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</PRE>
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<P>
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The final energy should be -128.496441, which together with the
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previous field-free result yields an estimate for the polarizability
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of 1.83 atomic units. Note that by default NWChem does not include
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the interaction between the two point charges in the total energy
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(section <A HREF="node8.html#sec:geom">6</A>).
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<P>
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<H1><A NAME="SECTION004230000000000000000"></A>
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<A NAME="sec:sample3"></A>
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<BR>
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B.3 SCF energy of H<IMG
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WIDTH="11" HEIGHT="28" ALIGN="MIDDLE" BORDER="0"
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SRC="img5.gif"
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ALT="$_2$">CO using ECPs for C and O
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</H1>
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<P>
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The following will compute the SCF energy for formaldehyde with ECPs
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on the Carbon and Oxygen centers.
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<P>
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<PRE>
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title "formaldehyde ECP deck"
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start ecpchho
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geometry units au
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C 0.000000 0.000000 -1.025176
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O 0.000000 0.000000 1.280289
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H 0.000000 1.767475 -2.045628
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H 0.000000 -1.767475 -2.045628
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end
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basis
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C SP
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0.1675097360D+02 -0.7812840500D-01 0.3088908800D-01
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0.2888377460D+01 -0.3741108860D+00 0.2645728130D+00
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0.6904575040D+00 0.1229059640D+01 0.8225024920D+00
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C SP
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0.1813976910D+00 0.1000000000D+01 0.1000000000D+01
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C D
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0.8000000000D+00 0.1000000000D+01
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C F
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0.1000000000D+01 0.1000000000D+01
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O SP
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0.1842936330D+02 -0.1218775590D+00 0.5975796600D-01
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0.4047420810D+01 -0.1962142380D+00 0.3267825930D+00
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0.1093836980D+01 0.1156987900D+01 0.7484058930D+00
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O SP
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0.2906290230D+00 0.1000000000D+01 0.1000000000D+01
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O D
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0.8000000000D+00 0.1000000000D+01
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O F
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0.1100000000D+01 0.1000000000D+01
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H S
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0.1873113696D+02 0.3349460434D-01
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0.2825394365D+01 0.2347269535D+00
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0.6401216923D+00 0.8137573262D+00
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H S 1 1.00
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0.1612777588D+00 0.1000000000D+01
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end
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ecp
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C nelec 2
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C ul
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1 80.0000000 -1.60000000
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1 30.0000000 -0.40000000
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2 0.5498205 -0.03990210
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C s
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0 0.7374760 0.63810832
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0 135.2354832 11.00916230
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2 8.5605569 20.13797020
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C p
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2 10.6863587 -3.24684280
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2 23.4979897 0.78505765
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O nelec 2
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O ul
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1 80.0000000 -1.60000000
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1 30.0000000 -0.40000000
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2 1.0953760 -0.06623814
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O s
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0 0.9212952 0.39552179
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0 28.6481971 2.51654843
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2 9.3033500 17.04478500
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O p
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2 52.3427019 27.97790770
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2 30.7220233 -16.49630500
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end
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scf
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vectors input hcore
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maxiter 20
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end
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task scf
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</PRE>
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<P>
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This should produce the following output:
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<P>
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<PRE>
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Final RHF results
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------------------
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Total SCF energy = -22.507927218024
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One electron energy = -71.508730162974
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Two electron energy = 31.201960019808
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Nuclear repulsion energy = 17.798842925142
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</PRE>
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<P>
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<H1><A NAME="SECTION004240000000000000000">
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B.4 MP2 optimization and CCSD(T) on nitrogen</A>
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</H1>
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<P>
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The following performs an MP2 geometry optimization followed by a
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CCSD(T) energy evaluation at the converged geometry. A Dunning
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correlation-consistent triple-zeta basis is used. The default of
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Cartesian basis functions must be overridden using the keyword
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<code>spherical</code> on the <code>BASIS</code> directive. The 1<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="$s$"> core
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orbitals are frozen in both the MP2 and coupled-cluster calculations
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(note that these must separately specified). The final MP2 energy is
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-109.383276, and the CCSD(T) energy is -109.399662.
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<P>
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<PRE>
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start n2
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geometry
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symmetry d2h
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n 0 0 0.542
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end
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basis spherical
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n library cc-pvtz
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end
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mp2
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freeze core
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end
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task mp2 optimize
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ccsd
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freeze core
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end
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task ccsd(t)
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</PRE>
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HREF="node43.html">C. Examples of geometries</A>
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HREF="user.html">user</A>
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<B> Previous:</B> <A NAME="tex2html1818"
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<ADDRESS>
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Edoardo Apra
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2004-05-25
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