1% 2% $Id$ 3% 4\label{sec:sodft} 5 6 7The spin-orbit DFT module (SODFT) in the NWChem code allows for the variational treatment 8of the one-electron spin-orbit operator within the DFT framework. The implementation 9requires the definition of an effective core potential (ECP) and a matching spin-orbit 10potential (SO). The current implementation does NOT use symmetry. 11 12The actual SODFT calculation will be performed when the input module 13encounters the \verb+TASK+ directive (Section \ref{sec:task}). 14 15\begin{verbatim} 16 TASK SODFT 17\end{verbatim} 18 19Input parameters are the same as for the DFT, see section \ref{sec:dft} for specifications. 20Some of the DFT options are not available in the SODFT. These are \verb+max_ovl+ and 21\verb+sic+. 22 23Besides using the standard ECP and basis sets, see Section \ref{sec:ecp} for details, one 24also has to specify a spin-orbit (SO) potential. The input specification for the SO potential 25can be found in section \ref{sec:spinorb_ecp}. At this time we have not included any spin-orbit 26potentials in the basis set library. 27 28Note: One should use a combination of ECP and SO potentials that were designed for the same 29size core, i.e. don't use a small core ECP potential with a large core SO potential (it will 30produce erroneous results). 31 32Also, note that charge fitting basis sets will not work with 33spin-orbit calculations. 34 35The following is an example of a calculation of $\mathrm{UO_2}$: 36 37\begin{verbatim} 38start uo2_sodft 39echo 40 41Memory 32 mw 42 43charge 2 44 45geometry noautoz noautosym units angstrom 46 U 0.00000 0.00000 0.00000 47 O 0.00000 0.00000 1.68000 48 O 0.00000 0.00000 -1.68000 49end 50 51basis "ao basis" cartesian print 52U S 53 12.12525300 0.02192100 54 7.16154500 -0.22516000 55 4.77483600 0.56029900 56 2.01169300 -1.07120900 57U S 58 0.58685200 1.00000000 59U S 60 0.27911500 1.00000000 61U S 62 0.06337200 1.00000000 63U S 64 0.02561100 1.00000000 65U P 66 17.25477000 0.00139800 67 7.73535600 -0.03334600 68 5.15587800 0.11057800 69 2.24167000 -0.31726800 70U P 71 0.58185800 1.00000000 72U P 73 0.26790800 1.00000000 74U P 75 0.08344200 1.00000000 76U P 77 0.03213000 1.00000000 78U D 79 4.84107000 0.00573100 80 2.16016200 -0.05723600 81 0.57563000 0.23882800 82U D 83 0.27813600 1.00000000 84U D 85 0.12487900 1.00000000 86U D 87 0.05154800 1.00000000 88U F 89 2.43644100 0.35501100 90 1.14468200 0.40084600 91 0.52969300 0.30467900 92U F 93 0.24059600 1.00000000 94U F 95 0.10186700 1.00000000 96O S 97 47.10551800 -0.01440800 98 5.91134600 0.12956800 99 0.97648300 -0.56311800 100O S 101 0.29607000 1.00000000 102O P 103 16.69221900 0.04485600 104 3.90070200 0.22261300 105 1.07825300 0.50018800 106O P 107 0.28418900 1.00000000 108O P 109 0.07020000 1.00000000 110END 111 112ECP 113U nelec 78 114 U s 115 2 4.06365300 112.92010300 116 2 1.88399500 15.64750000 117 2 0.88656700 -3.68997100 118 U p 119 2 3.98618100 118.75801600 120 2 2.00016000 15.07722800 121 2 0.96084100 0.55672000 122 U d 123 2 4.14797200 60.85589200 124 2 2.23456300 29.28004700 125 2 0.91369500 4.99802900 126 U f 127 2 3.99893800 49.92403500 128 2 1.99884000 -24.67404200 129 2 0.99564100 1.38948000 130O nelec 2 131 O s 132 2 10.44567000 50.77106900 133 O p 134 2 18.04517400 -4.90355100 135 O d 136 2 8.16479800 -3.31212400 137END 138 139SO 140 U p 141 2 3.986181 1.816350 142 2 2.000160 11.543940 143 2 0.960841 0.794644 144 U d 145 2 4.147972 0.353683 146 2 2.234563 3.499282 147 2 0.913695 0.514635 148 U f 149 2 3.998938 4.744214 150 2 1.998840 -5.211731 151 2 0.995641 1.867860 152END 153 154dft 155 mult 1 156 xc hfexch 157 odft 158 grid fine 159 convergence energy 1.000000E-06 160 convergence density 1.000000E-05 161 convergence gradient 1E-05 162 iterations 100 163 mulliken 164end 165 166task sodft 167\end{verbatim} 168