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chj787

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专业: 原子和分子物理

[求助] molpro计算自旋轨道耦合输入求助

刚学习molpro, 试做一个F原子的自旋轨道耦合计算，输入文件如下：
geometry={angstrom;
  F
  }
{hf
occ,2,1,1,,1
wf,9,5,1
open,1.5}

{casscf
occ,2,1,1,,1
wf,9,2,1
wf,9,3,1
wf,9,5,1
}

  {ci;core;occ,2,1,1,,1;wf,9,5,1;save,6000.2}

text,casscf,occ,9,5,1
{ci;hlsmat,ecp,6000.2}
该输入文件能够顺利的执行完，输出结果如下：

*** casscf,occ,9,5,1

Reading current basis input from record  610.1
1PROGRAM * CI (Multireference internally contracted CI)    Authors: H.-J. Werner, P.J. Knowles, 1987

******************************
*** Spin-orbit calculation ***
******************************

Spin-orbit matrix elements
==========================

Wavefunction restored from record  6000.2  Symmetry=5  S=0.5  NSTATE=1

No symmetry adaption

Spin-orbit eigenstates (energies)
======================

Nr       E          E-E0       E-E0          E-E(1)    E-E(1)    E-E(1)
         (au)          (au)       (cm-1)          (au)    (cm-1)       (eV)
1 -99.52523070    0.00000000       0.00    0.00000000       0.00    0.0000
2 -99.52523070    0.00000000       0.00    0.00000000       0.00    0.0000

Property matrices transformed in SO basis (not sym. adapted)
============================================================
No matrix element larger than 1E-10
No matrix element larger than 1E-10
No matrix element larger than 1E-10
No matrix element larger than 1E-10
No matrix element larger than 1E-10
No matrix element larger than 1E-10

**********************************************************************************************************************************
DATASETS  * FILE NREC LENGTH (MB) RECORD NAMES
            1    22       2.21    500    610    700    900    950    970    1000    129    960    1100
                                       VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS    P2S ABASIS    S
                                       1400    1410    1200    1210    1080    1600    1650    1300    1700    960(1)
                                       T       V    H0    H01    AOSYM    SMH MOLCAS ERIS    OPER ABASIS
                                       1380    1700(1)
                                       JKOP    OPER

            2    5       0.30    700    1000    2100    2140    6000
                                       GEOM    BASIS    RHF    MCSCF MRCI

PROGRAMS *       TOTAL       CI       CI CASSCF       HF    INT
CPU TIMES  *       0.50    0.06    0.07    0.01    0.01    0.01
REAL TIME  *       0.54 SEC
DISK USED  *       11.06 MB
**********************************************************************************************************************************

      CI             CASSCF       HF-SCF
-99.52523070 -99.37108022 -99.37186194
**********************************************************************************************************************************
Variable memory released

请问高手为什么输出中有 No symmetry adaption，而且能量一样，好像没有进行SO运算，求高手指点，怎么解决，输入文件怎么写？刚开始研究molpro, 急需帮助，谢谢指点啊！

[ Last edited by chj787 on 2012-2-27 at 20:56 ]

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