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10.9 Core and Embedding Potentials within the SEWARD Program

8.1 is able to perform effective core potential (ECP) and embedded cluster (EC) calculations. In ECP calculations [292,293] the core electrons of a molecule are kept frozen and represented by a set of atomic effective potentials, while only the valence electrons are explicitly handled in the quantum mechanical calculation. In EC calculations only the electrons assigned to a piece of the whole system, the cluster, are explicitly treated in a quantum mechanical calculation, while the rest of the whole system, the environment, is kept frozen and represented by embedding potentials which act onto the cluster. For an explanation of the type of potentials and approaches used in MOLCAS the reader is referred to the section of the user's guide.

To use such type of effective potentials implies to compute a set of atomic integrals and therefore involves only the SEWARD program. The remaining MOLCAS programs will simply use the integrals in the standard way and no indication of the use of ECP will appear in the outputs further on; the difference is of course that the absolute energies obtained for the different methods are not comparable to those obtained in an all-electron calculation. Therefore, the only input required to use ECP or EC is the SEWARD input, according to the examples given below. In the input files of the subsequent MOLCAS programs the orbitals corresponding to the excluded core orbitals should of course not be included, and not the excluded electrons.

10.9.1 `seward` input for Effective Core Potential calculations

Astatine (At) is the atomic element number 85 which has the main configuration in its electronic ground state: [core] 6s² 5d¹⁰ 6p⁵. In the core 68 electrons are included, corresponding to the xenon configuration plus the 4f¹⁴ lantanide shell. To perform an ECP calculation in a molecular system containing At it is necessary to specify which type of effective potential will substitute the core electrons and which valence basis set will complement it. Although the core ECP's (strictly AIMP's, see section of the user's guide) can be safely mixed together with all-electron basis set, the valence basis sets included in the MOLCAS AIMP library have been explicitly optimized to complement the AIMP potentials.

The file ECP in the MOLCAS directory $MOLCAS/basis_library contains the list of available core potentials and valence basis sets. Both the relativistic (CG-AIMP's) and the nonrelativistic (NR-AIMP's) potentials are included. As an example, this is the head of the entry corresponding to the relativistic ECP for At:

/At.ECP.Barandiaran.13s12p8d5f.1s1p2d1f.17e-CG-AIMP. Z.Barandiaran, L.Seijo, J.Chem.Phys. 101(1994)4049; L.S. JCP 102(1995)8078. core[Xe,4f] val[5d,6s,6p] SO-corr (11,1,1/9111/611*/4o1)=3s4p3d2f recommended * * - spin-orbit basis set correction from * L.Seijo, JCP 102(1995)8078. * * - (5o) f orthogonality function is the 4f core orbital * *ATQR-DSP(A3/A2/71/5)-SO (A111/9111/611/41)

The first line is the label line written in the usual SEWARD format: element symbol, basis label, first author, size of the primitive set, size of the contracted set (in both cases referred to the valence basis set), and type of ECP used. In this case there are 17 valence electrons and the effective potential is a Cowan-Griffin-relativistic core AIMP. The number of primitive functions for the valence basis set (13s12p8d5f here) will split into different subsets (within a segmented contraction scheme) according to the number of contracted functions. In the library, the contracted basis functions have been set to the minimal basis size: 1s1p2d1f for the valence electrons in At. This means the following partition: 1s contracted function including 13 primitive functions; 1p contracted function including 12 primitive functions; 2d contracted functions, the first one containing seven primitive functions and the second one primitive function (see the library), and finally 1f contracted function containing five primitive functions.

In the SEWARD input the user can modify the contraction scheme simply varying the number of contracted functions. There is a recommended size for the valence basis set which is printed in the third line for each atom entry on the library: 3s4p3d2f for At. For example, the simplest way to include the atom core potential and valence basis set in the SEWARD input would be:

At.ECP...3s4p3d2f.17e-CG-AIMP.

This means a partition for the valence basis set as showed in figure .

**Figure 10.14:** Partition of a valence basis set using the ECP's library
$\begin{figure}{---------------------------------------------------}\end{figure}$

Basis set:AT.ECP...3S4P3D2F.17E-CG-AIMP. Type s No. Exponent Contraction Coefficients 1 .133037396D+07 -.000154 .000000 .000000 2 .993126141D+05 -.001030 .000000 .000000 3 .128814005D+05 -.005278 .000000 .000000 4 .247485916D+04 -.014124 .000000 .000000 5 .214733934D+03 .069168 .000000 .000000 6 .111579706D+03 .020375 .000000 .000000 7 .370830653D+02 -.259246 .000000 .000000 8 .113961072D+02 .055751 .000000 .000000 9 .709430236D+01 .649870 .000000 .000000 10 .448517638D+01 -.204733 .000000 .000000 11 .157439587D+01 -.924035 .000000 .000000 12 .276339384D+00 .000000 1.000000 .000000 13 .108928284D+00 .000000 .000000 1.000000 Type p No. Exponent Contraction Coefficients 14 .608157825D+04 .000747 .000000 .000000 .000000 15 .128559298D+04 .009304 .000000 .000000 .000000 16 .377428675D+03 .026201 .000000 .000000 .000000 17 .552551834D+02 -.087130 .000000 .000000 .000000 18 .233740022D+02 -.044778 .000000 .000000 .000000 19 .152762905D+02 .108761 .000000 .000000 .000000 20 .838467359D+01 .167650 .000000 .000000 .000000 21 .234820847D+01 -.290968 .000000 .000000 .000000 22 .119926577D+01 -.237719 .000000 .000000 .000000 23 .389521915D+00 .000000 1.000000 .000000 .000000 24 .170352883D+00 .000000 .000000 1.000000 .000000 25 .680660800D-01 .000000 .000000 .000000 1.000000 Type d No. Exponent Contraction Coefficients 26 .782389711D+03 .007926 .000000 .000000 27 .225872717D+03 .048785 .000000 .000000 28 .821302011D+02 .109617 .000000 .000000 29 .173902999D+02 -.139021 .000000 .000000 30 .104111329D+02 -.241043 .000000 .000000 31 .195037661D+01 .646388 .000000 .000000 32 .689437556D+00 .000000 1.000000 .000000 33 .225000000D+00 .000000 .000000 1.000000 Type f No. Exponent Contraction Coefficients 34 .115100000D+03 .065463 .000000 35 .383200000D+02 .270118 .000000 36 .151600000D+02 .468472 .000000 37 .622900000D+01 .387073 .000000 38 .242100000D+01 .000000 1.000000

Therefore, the primitive set will always be split following the scheme: the first contracted function will contain the total number of primitives minus the number of remaining contracted functions and each of the remaining contracted functions will contain one single uncontracted primitive function. In the present example possible contraction patterns are: contracted 1s1p2d1f (13/12/8,1/5 primitives per contracted function, respectively), 2s2p3d2f (12,1/11,1/7,1,1/4,1), 3s3p4d2f (11,1,1/10,1,1/6,1,1,1/4,1), etc. Any other scheme which cannot be generated in this way must be included in the input using the Inline format for basis sets or an additional user's library. When the Inline option is used both the valence basis set and the AIMP potential must be included in the input, as it will be shown in the next section.

For an explanation of the remaining items in the library the reader is referred to the section of the user's guide.

Figure contains the sample input required to compute the SCF wave function for the astatine hydride molecule at an internuclear distance of 3.2 au. The Cowan-Griffin-relativistic core-AIMP has been used for the At atom with a size for the valence basis set recommended in the ECP library: 3s4p3d2f.

**Figure 10.15:** Sample input required by SEWARD and SCF programs to compute the SCF wave function of HAt using a relativistic ECP
$\begin{figure}{---------------------------------------------------}\end{figure}$

&GATEWAY Title HAt molecule using 17e-Cowan-Griffin-relativistic core-AIMP coord 2 coordinates in bohr At 0 0 0 H 0 0 3.2 group X Y Basis set H.ano-l-vtzp Basis set At.ECP...3s4p3d2f.17e-CG-AIMP. &SEWARD &SCF Title HAt g.s. (At-val=5d,6s,6p) Occupied 4 2 2 1

10.9.2 `seward` input for Embedded Cluster calculations

To perform embedded cluster (EC) calculations requires certain degree of experience and therefore the reader is referred to the literature quoted in section of the user's guide. On the following a detailed example is however presented. It corresponds to EC calculations useful for local properties associated to a Tl⁺ impurity in KMgF₃. First, a cluster must be specified. This is the piece of the system which is explicitly treated by the quantum mechanical calculation. In the present example the cluster will be formed by the unit (TlF₁₂)^11-. A flexible basis for the cluster must be determined. Figure contains the basis set selection for the thallium and fluorine atoms. In this case ECP-type basis sets have been selected. For Tl a valence basis set of size 3s4p4d2f has been used combined with the relativistic core-AIMP potentials as they appear in the ECP library. For the F atom the valence basis set has been modified from that appearing in the ECP library. In this case the exponent of the p-diffuse function and the p contraction coefficients of the F basis set have been optimized in calculations on the fluorine anion included in the specific lattice in order to obtain a more flexible description of the anion. This basis set must be introduced Inline, and then also the ECP potential must be added to the input. The user can compare the basis set and ECP for F in figure with the entry of ECP under /F.ECP.Huzinaga.5s6p1d.1s2p1d.7e-NR-AIMP. The entry for the Inline format must finish with the line End of Spectral Representation Operator.

Once the cluster has been defined it is necessary to represent the embedding lattice. Presently, MOLCAS includes embedding potentials for ions of several elpasolites, fluoro-perovskites, rocksalt structure oxides and halides, and fluorites. The embedding potentials for any other structure can be included in the input using the Inline format or included in a private user library. In the selected example a fluoro-perovskite lattice has been selected: KMgF₃. Here, the Tl⁺ impurity substitutes a K⁺ ion in an O_h site with 12 coordination. The first coordination shell of fluorine ions has been included into the cluster structure and the interactions to the Tl atom will be computed by quantum mechanical methods. The rest of the lattice will be represented by the structure KMgF₃ with five shells of ions at experimental sites. The shells have been divided in two types. Those shells closer to the cluster are included as embedding potentials from the library ECP. For example the potassium centers will use the entry on figure .

**Figure 10.16:** Sample input for an embedded core potential for a shell of potassium cations
$\begin{figure}{---------------------------------------------------}\end{figure}$

Basis set K.ECP..0s.0s.0e-AIMP-KMgF3. PSEUdocharge K2-1 0.0000000000 0.0000000000 7.5078420000 K2-2 0.0000000000 7.5078420000 0.0000000000 K2-3 0.0000000000 7.5078420000 7.5078420000 K2-4 7.5078420000 0.0000000000 0.0000000000 K2-5 7.5078420000 0.0000000000 7.5078420000 K2-6 7.5078420000 7.5078420000 0.0000000000 K2-7 7.5078420000 7.5078420000 7.5078420000 End Of Basis

No basis set is employed to represent the potassium centers on figure , which just act as potentials embedding the cluster. The keyword PSEUdocharge ensures that the interaction energy between the embedding potentials is not included in the ``Nuclear repulsion energy" and that their location is not varied in a geometry optimization (SLAPAF). The first shells of Mg⁺² and F^- will be introduced in the same way.

The remaining ions of the lattice will be treated as point charges. To add a point charge on the SEWARD input it is possible to proceed in two ways. One possibility is to employ the usual label to introduce an atom with its basis functions set to zero and the keyword CHARge set to the value desired for the charge of the center. This way of introducing point charges must not be used when geometry optimizations with the SLAPAF program is going to be performed because SLAPAF will recognize the point charges as atoms whose positions should be optimized. Instead the keyword XFIEld can be used as it is illustrated in figure . XFIEld must be followed by a line containing the number of point charges, and by subsequent lines containing the cartesian coordinates and the introduced charge or the three components of the dipole moment at the specified geometry. In any case the seven positions in each line must be fulfilled. To ensure the neutral character of the whole system the point charges placed on the terminal edges, corners or faces of the lattice must have the proper fractional values.

Figure contains the complete sample input to perform a SCF energy calculation on the system (TlF₁₂)^11-:KMgF₃.

**Figure 10.17:** Sample input for a SCF geometry optimization of the (*TlF*₁₂)^11-:*KMgF*₃ system
$\begin{figure}{---------------------------------------------------}\end{figure}$

&GATEWAY Title | Test run TlF12:KMgF3.1 | |** Molecule ** (TlF12)11- cluster embedded in a lattice of KMgF3 | |** Basis set and ECP ** | | * Tl * (11,1,1/9,1,1,1/5,1,1,1/4,1) from ECP | | 13e-Cowan-Griffin-relativistic core-AIMP from ECP | | * F * (4,1/4,1,1) diffuse-p optimized in KMgF3:F(-) inline| | 7e-nonrelativistic core-AIMP inline| | KMgF3 embedding-AIMPs from ECP | |** cluster geometry ** r(Tl-F)/b= 5.444 = 3.84948932 * sqrt(2) | |** lattice ** (perovskite structure) 5 shells of ions at experimental sites | Symmetry X Y Z Basis set Tl.ECP.Barandiaran.13s12p8d5f.3s4p4d2f.13e-CG-AIMP. Tl 0.00000 0.00000 0.00000 End Of Basis Basis set F.ECP.... / Inline * basis set and core-AIMP as in: F.ECP.Huzinaga.5s6p1d.2s4p1d.7e-NR-AIMP. * except that the p-diffuse and the p contraction coeffs. have been * optimized in KMgF3-embedded F(-) scf calculations. 7.000000 1 5 2 405.4771610 61.23686380 13.47117730 1.095173720 .3400847530 -.013805187800 .000000000000 -.089245064800 .000000000000 -.247937861000 .000000000000 .632895340000 .000000000000 .000000000000 .465026336000 6 3 44.13600920 9.982597110 2.947082680 .9185111850 .2685213550 .142 .015323038700 .000000000000 .000000000000 .095384703000 .000000000000 .000000000000 .291214218000 .000000000000 .000000000000 .441351868000 .000000000000 .000000000000 .000000000000 .427012588000 .000000000000 .000000000000 .000000000000 1.000000000000 * * Core AIMP: F-1S * * Local Potential Paramenters : (ECP convention) * A(AIMP)=-Zeff*A(ECP) M1 7 279347.4000 31889.74900 5649.977600 1169.273000 269.0513200 71.29884600 22.12150700 .004654725000 .007196816857 .015371258571 .032771900000 .070383742857 .108683807143 .046652035714 M2 0 COREREP 1.0 PROJOP 0 14 1 52.7654040 210965.4100 31872.59200 7315.837400 2077.215300 669.9991000 232.1363900 84.99573000 32.90124100 13.36331800 5.588141500 2.319058700 .9500928100 .3825419200 .1478404000 .000025861368 .000198149380 .001031418900 .004341016600 .016073698000 .053856655000 .151324390000 .318558040000 .404070310000 .190635320000 .011728993000 .002954046500 -.000536098280 .000278474090 * Spectral Representation Operator Valence primitive basis Exchange End of Spectral Representation Operator F_1 3.849489320 3.849489320 .000000000 F_2 .000000000 3.849489320 3.849489320 F_3 3.849489320 .000000000 3.849489320 * 3*4 = 12 End Of Basis * end of cluster data: TlF12 * beginning of lattice embedding data: KMgF3 Basis set K.ECP.Lopez-Moraza.0s.0s.0e-AIMP-KMgF3. pseudocharge * K(+) ions as embedding AIMPs K2-1 0.0000000000 0.0000000000 7.5078420000 K2-2 0.0000000000 7.5078420000 0.0000000000 K2-3 0.0000000000 7.5078420000 7.5078420000 K2-4 7.5078420000 0.0000000000 0.0000000000 K2-5 7.5078420000 0.0000000000 7.5078420000 K2-6 7.5078420000 7.5078420000 0.0000000000 K2-7 7.5078420000 7.5078420000 7.5078420000 * 3*2 + 3*4 + 1*8 = 26 End Of Basis Basis set Mg.ECP.Lopez-Moraza.0s.0s.0e-AIMP-KMgF3. pseudocharge * Mg(2+) ions as embedding AIMPs MG1-1 3.7539210000 3.7539210000 3.7539210000 MG3-1 3.7539210000 3.7539210000 11.2617630000 MG3-2 3.7539210000 11.2617630000 3.7539210000 MG3-3 3.7539210000 11.2617630000 11.2617630000 MG3-4 11.2617630000 3.7539210000 3.7539210000 MG3-5 11.2617630000 3.7539210000 11.2617630000 MG3-6 11.2617630000 11.2617630000 3.7539210000 MG3-7 11.2617630000 11.2617630000 11.2617630000 * 8*8 = 64 End Of Basis Basis set F.ECP.Lopez-Moraza.0s.0s.0e-AIMP-KMgF3. pseudocharge * F(-) ions as embedding AIMPs F2-1 3.7539210000 3.7539210000 7.5078420000 F2-2 3.7539210000 7.5078420000 3.7539210000 F2-3 7.5078420000 3.7539210000 3.7539210000 F3-1 0.0000000000 3.7539210000 11.2617630000 F3-2 3.7539210000 0.0000000000 11.2617630000 F3-3 3.7539210000 11.2617630000 0.0000000000 F3-4 0.0000000000 11.2617630000 3.7539210000 F3-5 3.7539210000 11.2617630000 7.5078420000 F3-6 0.0000000000 11.2617630000 11.2617630000 F3-7 3.7539210000 7.5078420000 11.2617630000 F3-8 11.2617630000 3.7539210000 0.0000000000 F3-9 11.2617630000 0.0000000000 3.7539210000 F3-10 11.2617630000 3.7539210000 7.5078420000 F3-11 7.5078420000 3.7539210000 11.2617630000 F3-12 11.2617630000 0.0000000000 11.2617630000 F3-13 11.2617630000 11.2617630000 0.0000000000 F3-14 7.5078420000 11.2617630000 3.7539210000 F3-15 11.2617630000 7.5078420000 3.7539210000 F3-16 11.2617630000 11.2617630000 7.5078420000 F3-17 7.5078420000 11.2617630000 11.2617630000 F3-18 11.2617630000 7.5078420000 11.2617630000 * 9*4 + 12*8 = 132 End Of Basis * The rest of the embedding lattice will be represented by point charges, * which enter into the calculation in the form of a XField. * XField 95 * * K(+) ions as point charges 0.0000000000 0.0000000000 15.0156840000 +1.0 0. 0. 0. 0.0000000000 7.5078420000 15.0156840000 +1.0 0. 0. 0. 0.0000000000 15.0156840000 0.0000000000 +1.0 0. 0. 0. 0.0000000000 15.0156840000 7.5078420000 +1.0 0. 0. 0. 0.0000000000 15.0156840000 15.0156840000 +1.0 0. 0. 0. 7.5078420000 0.0000000000 15.0156840000 +1.0 0. 0. 0. 7.5078420000 7.5078420000 15.0156840000 +1.0 0. 0. 0. 7.5078420000 15.0156840000 0.0000000000 +1.0 0. 0. 0. 7.5078420000 15.0156840000 7.5078420000 +1.0 0. 0. 0. 7.5078420000 15.0156840000 15.0156840000 +1.0 0. 0. 0. 15.0156840000 0.0000000000 0.0000000000 +1.0 0. 0. 0. 15.0156840000 0.0000000000 7.5078420000 +1.0 0. 0. 0. 15.0156840000 0.0000000000 15.0156840000 +1.0 0. 0. 0. 15.0156840000 7.5078420000 0.0000000000 +1.0 0. 0. 0. 15.0156840000 7.5078420000 7.5078420000 +1.0 0. 0. 0. 15.0156840000 7.5078420000 15.0156840000 +1.0 0. 0. 0. 15.0156840000 15.0156840000 0.0000000000 +1.0 0. 0. 0. 15.0156840000 15.0156840000 7.5078420000 +1.0 0. 0. 0. 15.0156840000 15.0156840000 15.0156840000 +1.0 0. 0. 0. * * F(-) ions as point charges 3.7539210000 3.7539210000 15.0156840000 -1.0 0. 0. 0. 3.7539210000 11.2617630000 15.0156840000 -1.0 0. 0. 0. 3.7539210000 15.0156840000 3.7539210000 -1.0 0. 0. 0. 3.7539210000 15.0156840000 11.2617630000 -1.0 0. 0. 0. 11.2617630000 3.7539210000 15.0156840000 -1.0 0. 0. 0. 11.2617630000 11.2617630000 15.0156840000 -1.0 0. 0. 0. 11.2617630000 15.0156840000 3.7539210000 -1.0 0. 0. 0. 11.2617630000 15.0156840000 11.2617630000 -1.0 0. 0. 0. 15.0156840000 3.7539210000 3.7539210000 -1.0 0. 0. 0. 15.0156840000 3.7539210000 11.2617630000 -1.0 0. 0. 0. 15.0156840000 11.2617630000 3.7539210000 -1.0 0. 0. 0. 15.0156840000 11.2617630000 11.2617630000 -1.0 0. 0. 0. * * Mg(2+) ions in face, as fractional point charges 3.7539210000 3.7539210000 18.7696050000 +1.0 0. 0. 0. 3.7539210000 11.2617630000 18.7696050000 +1.0 0. 0. 0. 3.7539210000 18.7696050000 3.7539210000 +1.0 0. 0. 0. 3.7539210000 18.7696050000 11.2617630000 +1.0 0. 0. 0. 11.2617630000 3.7539210000 18.7696050000 +1.0 0. 0. 0. 11.2617630000 11.2617630000 18.7696050000 +1.0 0. 0. 0. 11.2617630000 18.7696050000 3.7539210000 +1.0 0. 0. 0. 11.2617630000 18.7696050000 11.2617630000 +1.0 0. 0. 0. 18.7696050000 3.7539210000 3.7539210000 +1.0 0. 0. 0. 18.7696050000 3.7539210000 11.2617630000 +1.0 0. 0. 0. 18.7696050000 11.2617630000 3.7539210000 +1.0 0. 0. 0. 18.7696050000 11.2617630000 11.2617630000 +1.0 0. 0. 0. * * Mg(2+) ions in edge, as fractional point charges 3.7539210000 18.7696050000 18.7696050000 +0.5 0. 0. 0. 11.2617630000 18.7696050000 18.7696050000 +0.5 0. 0. 0. 18.7696050000 3.7539210000 18.7696050000 +0.5 0. 0. 0. 18.7696050000 11.2617630000 18.7696050000 +0.5 0. 0. 0. 18.7696050000 18.7696050000 3.7539210000 +0.5 0. 0. 0. 18.7696050000 18.7696050000 11.2617630000 +0.5 0. 0. 0. * * Mg(2+) ions in corner, as fractional point charges 18.7696050000 18.7696050000 18.7696050000 +0.25 0. 0. 0. * * F(-) ions in face, as fractional point charges 0.0000000000 3.7539210000 18.7696050000 -0.5 0. 0. 0. 3.7539210000 0.0000000000 18.7696050000 -0.5 0. 0. 0. 0.0000000000 11.2617630000 18.7696050000 -0.5 0. 0. 0. 3.7539210000 7.5078420000 18.7696050000 -0.5 0. 0. 0. 3.7539210000 18.7696050000 0.0000000000 -0.5 0. 0. 0. 0.0000000000 18.7696050000 3.7539210000 -0.5 0. 0. 0. 3.7539210000 18.7696050000 7.5078420000 -0.5 0. 0. 0. 0.0000000000 18.7696050000 11.2617630000 -0.5 0. 0. 0. 3.7539210000 18.7696050000 15.0156840000 -0.5 0. 0. 0. 3.7539210000 15.0156840000 18.7696050000 -0.5 0. 0. 0. 7.5078420000 3.7539210000 18.7696050000 -0.5 0. 0. 0. 11.2617630000 0.0000000000 18.7696050000 -0.5 0. 0. 0. 7.5078420000 11.2617630000 18.7696050000 -0.5 0. 0. 0. 11.2617630000 7.5078420000 18.7696050000 -0.5 0. 0. 0. 11.2617630000 18.7696050000 0.0000000000 -0.5 0. 0. 0. 7.5078420000 18.7696050000 3.7539210000 -0.5 0. 0. 0. 11.2617630000 18.7696050000 7.5078420000 -0.5 0. 0. 0. 7.5078420000 18.7696050000 11.2617630000 -0.5 0. 0. 0. 11.2617630000 18.7696050000 15.0156840000 -0.5 0. 0. 0. 11.2617630000 15.0156840000 18.7696050000 -0.5 0. 0. 0. 18.7696050000 3.7539210000 0.0000000000 -0.5 0. 0. 0. 18.7696050000 0.0000000000 3.7539210000 -0.5 0. 0. 0. 18.7696050000 3.7539210000 7.5078420000 -0.5 0. 0. 0. 18.7696050000 0.0000000000 11.2617630000 -0.5 0. 0. 0. 18.7696050000 3.7539210000 15.0156840000 -0.5 0. 0. 0. 15.0156840000 3.7539210000 18.7696050000 -0.5 0. 0. 0. 18.7696050000 11.2617630000 0.0000000000 -0.5 0. 0. 0. 18.7696050000 7.5078420000 3.7539210000 -0.5 0. 0. 0. 18.7696050000 11.2617630000 7.5078420000 -0.5 0. 0. 0. 18.7696050000 7.5078420000 11.2617630000 -0.5 0. 0. 0. 18.7696050000 11.2617630000 15.0156840000 -0.5 0. 0. 0. 15.0156840000 11.2617630000 18.7696050000 -0.5 0. 0. 0. 15.0156840000 18.7696050000 3.7539210000 -0.5 0. 0. 0. 18.7696050000 15.0156840000 3.7539210000 -0.5 0. 0. 0. 15.0156840000 18.7696050000 11.2617630000 -0.5 0. 0. 0. 18.7696050000 15.0156840000 11.2617630000 -0.5 0. 0. 0. * * F(-) ions in edge, as fractional point charges 0.0000000000 18.7696050000 18.7696050000 -0.25 0. 0. 0. 7.5078420000 18.7696050000 18.7696050000 -0.25 0. 0. 0. 18.7696050000 0.0000000000 18.7696050000 -0.25 0. 0. 0. 18.7696050000 7.5078420000 18.7696050000 -0.25 0. 0. 0. 18.7696050000 18.7696050000 0.0000000000 -0.25 0. 0. 0. 18.7696050000 18.7696050000 7.5078420000 -0.25 0. 0. 0. 18.7696050000 18.7696050000 15.0156840000 -0.25 0. 0. 0. 15.0156840000 18.7696050000 18.7696050000 -0.25 0. 0. 0. 18.7696050000 15.0156840000 18.7696050000 -0.25 0. 0. 0. * end of lattice embedding data: KMgF3 * 13 cluster components and 881 lattice components &SEWARD &SCF Title (TlF12)11- run as D2h Occupied 12 7 7 6 7 6 6 3

Next: Bibliography Up: 10. Examples Previous: 10.8 Extra information about basis

10.9 Core and Embedding Potentials within the SEWARD Program

10.9.1 seward input for Effective Core Potential calculations

10.9.2 seward input for Embedded Cluster calculations

10.9.1 `seward` input for Effective Core Potential calculations

10.9.2 `seward` input for Embedded Cluster calculations