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Molpro中MRCI级别参考系数的区别
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1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 4 Triplet Number of electrons: 16 Maximum number of shells: 3 Maximum number of spin couplings: 9 Reference space: 6 conf 12 CSFs N elec internal: 35 conf 45 CSFs N-1 el internal: 48 conf 96 CSFs N-2 el internal: 26 conf 102 CSFs Number of electrons in valence space: 6 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 6 Number of core orbitals: 5 ( 3 1 1 0 ) Number of active orbitals: 5 ( 3 1 1 0 ) Number of external orbitals: 201 ( 73 49 49 30 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -341.31095372 ....................... ...................... Wavefunction saved on 7420.1 Reference coefficients greater than 0.0500000 ============================================= 220// 0.9592805 202// -0.0855787 /2/\/ 0.0550436 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 0.96683174 (fixed) 0.96698138 (relaxed) \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\ 问题： Reference coefficients greater than 0.0500000 ============================================= 220// 0.9592805 中的系数与接下来的 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 0.96683174 (fixed) 0.96698138 (relaxed) 中的C(0)有什么区别呢？ [ Last edited by physics7778 on 2012-9-28 at 15:31 ] |
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2楼2012-09-28 15:48:09
4楼2012-10-08 10:15:47
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yxu19863楼
2012-09-28 16:41
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