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physics7778

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[交流] Molpro中MRCI级别参考系数的区别

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)
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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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