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Searched refs:occupation (Results 2126 – 2150 of 3416) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/chem_library_tests/BeH2_6-31g_FCI/
H A Dbeh2_6-31g_fci.out2051 Natural orbital occupation numbers
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/chem_library_tests/H2_n/
H A Dh2_4_sto6g_1.0au.out1299 Natural orbital occupation numbers
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/doc/user/
H A Dmp2.tex482 natural orbital occupation numbers.
/dports/devel/grcov/grcov-0.8.2/cargo-crates/chrono-tz-0.5.3/tz/
H A Dbackzone543 # King Sihanouk said that, during the Japanese occupation, starting with
/dports/science/xtb/xtb-6.4.1/man/
H A Dxcontrol.7.adoc546 print orbital energies and occupation numbers
/dports/devel/tokei/tokei-12.1.2/cargo-crates/chrono-tz-0.5.2/tz/
H A Dbackzone543 # King Sihanouk said that, during the Japanese occupation, starting with
/dports/sysutils/onefetch/onefetch-2.10.2/cargo-crates/chrono-tz-0.5.3/tz/
H A Dbackzone543 # King Sihanouk said that, during the Japanese occupation, starting with
/dports/textproc/link-grammar/link-grammar-5.8.0/data/en/words/
H A Dwords.n.1-vowel1213 occupation.n
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/fde_static-vemb_dipole_short/result/
H A Dcc_fde_h2o_c1_sto6g.out805 Total Sum of natural occupation numbers: 10.000000
/dports/textproc/fist/fist-4.0/
H A Dfist.w75 mean you don't want to fight the occupation of your country?'' She
/dports/science/octopus/octopus-10.5/share/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_standard/
H A DLu.upf5163 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="2032" columns="4" index="1" occupation=" 2.000" pseudo_…
5671 0 0 0 0</PP_CHI.1><PP_CHI.2 type="real" size="2032" columns="4" index="2" occupation=" 6.000" pseud…
6179 0 0 0 0</PP_CHI.2><PP_CHI.3 type="real" size="2032" columns="4" index="3" occupation="14.000" pseud…
6687 …E-08</PP_CHI.3><PP_CHI.4 type="real" size="2032" columns="4" index="4" occupation=" 1.000" pseudo_…
7195 …E-04</PP_CHI.4><PP_CHI.5 type="real" size="2032" columns="4" index="5" occupation=" 2.000" pseudo_…
H A DHf.upf4223 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="1656" columns="4" index="1" occupation=" 2.000" pseudo_…
4637 …E-15</PP_CHI.1><PP_CHI.2 type="real" size="1656" columns="4" index="2" occupation=" 6.000" pseudo_…
5051 …E-11</PP_CHI.2><PP_CHI.3 type="real" size="1656" columns="4" index="3" occupation=" 2.000" pseudo_…
5465 …E-04</PP_CHI.3><PP_CHI.4 type="real" size="1656" columns="4" index="4" occupation=" 2.000" pseudo_…
H A DLa.upf4613 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="1812" columns="4" index="1" occupation=" 2.000" pseudo_…
5066 …E-12</PP_CHI.1><PP_CHI.2 type="real" size="1812" columns="4" index="2" occupation=" 6.000" pseudo_…
5519 …E-09</PP_CHI.2><PP_CHI.3 type="real" size="1812" columns="4" index="3" occupation=" 1.000" pseudo_…
5972 …E-04</PP_CHI.3><PP_CHI.4 type="real" size="1812" columns="4" index="4" occupation=" 2.000" pseudo_…
H A DGe.upf3188 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="1560" columns="4" index="1" occupation="10.000" pseudo_…
3578 …E-10</PP_CHI.1><PP_CHI.2 type="real" size="1560" columns="4" index="2" occupation=" 2.000" pseudo_…
3968 …E-06</PP_CHI.2><PP_CHI.3 type="real" size="1560" columns="4" index="3" occupation=" 2.000" pseudo_…
/dports/science/octopus/octopus-10.5/share/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_stringent/
H A DLu.upf5103 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="2008" columns="4" index="1" occupation=" 2.000" pseudo_…
5605 0 0 0 0</PP_CHI.1><PP_CHI.2 type="real" size="2008" columns="4" index="2" occupation=" 6.000" pseud…
6107 0 0 0 0</PP_CHI.2><PP_CHI.3 type="real" size="2008" columns="4" index="3" occupation="14.000" pseud…
6609 …E-08</PP_CHI.3><PP_CHI.4 type="real" size="2008" columns="4" index="4" occupation=" 1.000" pseudo_…
7111 …E-04</PP_CHI.4><PP_CHI.5 type="real" size="2008" columns="4" index="5" occupation=" 2.000" pseudo_…
H A DLa.upf4613 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="1812" columns="4" index="1" occupation=" 2.000" pseudo_…
5066 …E-12</PP_CHI.1><PP_CHI.2 type="real" size="1812" columns="4" index="2" occupation=" 6.000" pseudo_…
5519 …E-09</PP_CHI.2><PP_CHI.3 type="real" size="1812" columns="4" index="3" occupation=" 1.000" pseudo_…
5972 …E-04</PP_CHI.3><PP_CHI.4 type="real" size="1812" columns="4" index="4" occupation=" 2.000" pseudo_…
/dports/science/octopus/octopus-10.5/share/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbesol_standard/
H A DLu.upf5103 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="2008" columns="4" index="1" occupation=" 2.000" pseudo_…
5605 0 0 0 0</PP_CHI.1><PP_CHI.2 type="real" size="2008" columns="4" index="2" occupation=" 6.000" pseud…
6107 0 0 0 0</PP_CHI.2><PP_CHI.3 type="real" size="2008" columns="4" index="3" occupation="14.000" pseud…
6609 …E-08</PP_CHI.3><PP_CHI.4 type="real" size="2008" columns="4" index="4" occupation=" 1.000" pseudo_…
7111 …E-04</PP_CHI.4><PP_CHI.5 type="real" size="2008" columns="4" index="5" occupation=" 2.000" pseudo_…
H A DHf.upf4223 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="1656" columns="4" index="1" occupation=" 2.000" pseudo_…
4637 …E-15</PP_CHI.1><PP_CHI.2 type="real" size="1656" columns="4" index="2" occupation=" 6.000" pseudo_…
5051 …E-11</PP_CHI.2><PP_CHI.3 type="real" size="1656" columns="4" index="3" occupation=" 2.000" pseudo_…
5465 …E-04</PP_CHI.3><PP_CHI.4 type="real" size="1656" columns="4" index="4" occupation=" 2.000" pseudo_…
H A DLa.upf4613 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="1812" columns="4" index="1" occupation=" 2.000" pseudo_…
5066 …E-12</PP_CHI.1><PP_CHI.2 type="real" size="1812" columns="4" index="2" occupation=" 6.000" pseudo_…
5519 …E-09</PP_CHI.2><PP_CHI.3 type="real" size="1812" columns="4" index="3" occupation=" 1.000" pseudo_…
5972 …E-04</PP_CHI.3><PP_CHI.4 type="real" size="1812" columns="4" index="4" occupation=" 2.000" pseudo_…
/dports/science/octopus/octopus-10.5/share/pseudopotentials/pseudo-dojo.org/nc-sr-04_pbe_stringent/
H A DLu.upf5163 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="2032" columns="4" index="1" occupation=" 2.000" pseudo_…
5671 0 0 0 0</PP_CHI.1><PP_CHI.2 type="real" size="2032" columns="4" index="2" occupation=" 6.000" pseud…
6179 0 0 0 0</PP_CHI.2><PP_CHI.3 type="real" size="2032" columns="4" index="3" occupation="14.000" pseud…
6687 …E-08</PP_CHI.3><PP_CHI.4 type="real" size="2032" columns="4" index="4" occupation=" 1.000" pseudo_…
7195 …E-04</PP_CHI.4><PP_CHI.5 type="real" size="2032" columns="4" index="5" occupation=" 2.000" pseudo_…
H A DLa.upf4613 …OCAL><PP_PSWFC><PP_CHI.1 type="real" size="1812" columns="4" index="1" occupation=" 2.000" pseudo_…
5066 …E-12</PP_CHI.1><PP_CHI.2 type="real" size="1812" columns="4" index="2" occupation=" 6.000" pseudo_…
5519 …E-09</PP_CHI.2><PP_CHI.3 type="real" size="1812" columns="4" index="3" occupation=" 1.000" pseudo_…
5972 …E-04</PP_CHI.3><PP_CHI.4 type="real" size="1812" columns="4" index="4" occupation=" 2.000" pseudo_…
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/trueresult/
H A Dccsdr12_h2o_gamma.ref681 ** Automatic occupation of RHF orbitals **
683 -- Initial occupation of symmetries is determined from diagonal of H1 matrix.
684 -- Initial occupation of symmetries is :
709 Automatic occupation of symmetries with 10 electrons.
711 Iter Total energy Error norm Delta(E) SCF occupation
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test_cc/trueresult/
H A Dtriplet2.ref441 ** Automatic occupation of RHF orbitals **
442 -- Initial occupation of symmetries is determined from Huckel guess.
443 -- Initial occupation of symmetries is : --
468 Automatic occupation of symmetries with 14 electrons.
470 Iter Total energy Error norm Delta(E) HF occupation
/dports/games/freecol/freecol-0.11.6/data/strings/
H A DFreeColMessages_hsb.properties1157 model.unit.occupation.goingSomewhere=G
1158 model.unit.occupation.inTradeRoute=T
1159 model.unit.occupation.underRepair=R
1160 model.unit.occupation.unknown=?
H A DFreeColMessages_ja.properties1616 model.unit.occupation.goingSomewhere=G
1617 model.unit.occupation.inTradeRoute=T
1618 model.unit.occupation.underRepair=R

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