标签: MP2

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CCSD in SIESTA: yyhxwhd 2014-12-1 22:08; siesta: ============================== Begin CCSD Module ============================== Reference Wave Funciton : Hartree-Fock wave function Four-Index Transformation ------------------------- Number of basis functions: 12 Number of spin orbitals: 24 Number of occupied orbitals: 12 Number of unoccupied orbitals: 12 Init MP2 CorrE /Hartree : -0.134670413527 Init MP2 Energy /Hartree : -13.631817651193 Iter E_corr Delata_E 1 -0.1538551773 0.0191847637 2 -0.1618401003 0.0079849230 3 -0.1656906334 0.0038505331 4 -0.1677273896 0.0020367562 5 -0.1688689402 0.0011415505 6 -0.1695334511 0.0006645109 7 -0.1699298690 0.0003964179 8 -0.1701701208 0.0002402517 9 -0.1703172011 0.0001470803 10 -0.1704078217 0.0000906207 11 -0.1704638845 0.0000560628 12 -0.1704986590 0.0000347745 13 -0.1705202655 0.0000216065 14 -0.1705337053 0.0000134398 15 -0.1705420715 0.0000083662 Total Iteration: 15 CCSD CorrE /Hartree : -0.170542071467 CCSD Energy /Hartree : -13.667689309133 CCSD test for CH4 with SZ basis set in SIESTA program !; 个人分类: SIESTA|5749 次阅读|0 个评论

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