版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

chj787

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 933
帖子: 104
在线: 42.2小时
虫号: 798564
注册: 2009-06-24
专业: 原子和分子物理

[求助] molpro试做旋轨耦合,怎么在输出中找omega及其对应的能量

试做CO-（一氧化碳负离子），输入输出文件如下，请高手指点，怎么找omega态及其对应的能量啊？刚学，求指点，不甚感激！

输入文件如下：
***,NO molecule
memory,900,m
   geometry={angstrom;
            O;
            C,O,r}
   r=1.1069 Ang


{hf
occ,5,2,1,0
wf,15,2,1
open,2.2}

{multi;
closed,2;occ,6,2,2,0;
wf,15,2,1;
wf,15,3,1;
wf,15,1,1;
}

{ci;core;closed,2;occ,6,2,2,0;wf,15,2,1;save,6000.2;}
{ci;core;closed,2;occ,6,2,2,0;wf,15,3,1;save,6100.2;}
{ci;core;closed,2;occ,6,2,2,0;wf,15,1,1;save,6200.2;}


text,spin-obrital calculation

{ci;hlsmat,ls,6000.2,6100.2,6200.2;print,HLS=2,VLS=0;}

SOC输出如下：
*** spin-obrital calculation

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
==========================

Reading current basis input from record  610.1

1PROGRAM * SEWLS (Spin-orbit & spin-spin integral evaluation)

Modified from original SEWARD code by Alexander Mitrushchenkov

Original version: December 2001, 2D-derivatives modifications: Stuttgart 2004


The following spin-orbit components are calculated:

Operator    Symmetry

   LSX          3
   LSY          2
   LSZ          4

Integral cutoff: 0.10E-06

Time for Seward_LS:    2.78 sec

      94596. SPIN-ORBIT INTEGRALS WRITTEN OUT IN    25 RECORDS ON RECORD    11290 OF FILE 1

CPU time:    2.78 sec, REAL time:    2.86 sec

SORTLS1 read    94596. and wrote    94596. SO integrals in    3 records. CPU time:    0.01 sec, REAL time:    0.01 sec
SORTLS2 read    94596. and wrote    119808. SO integrals in    3 records. CPU time:    0.00 sec, REAL time:    0.00 sec

FILE SIZES: FILE 1:    4.2 MBYTE, FILE 4: 12.6 MBYTE, TOTAL: 16.8 MBYTE
Preparing effective Fock matrices

Reading current basis input from record  610.1
Total X Y Z Fock matrices evaluated:    3 3 3

Wavefunction restored from record  6000.2  Symmetry=2  S=0.5  NSTATE=1

!MRCI overlap          <1.2||1.2>    1.000000000000

!MRCI expec       <1.2|DMZ|1.2> -0.921425708798 au = -2.341877152968 Debye
Wavefunction restored from record  6100.2  Symmetry=3  S=0.5  NSTATE=1

!MRCI overlap          <1.3||1.3>    1.000000000000

!MRCI expec       <1.3|DMZ|1.3> -0.921429142333 au = -2.341885879572 Debye
Wavefunction restored from record  6200.2  Symmetry=1  S=0.5  NSTATE=1

!MRCI trans       <1.2|DMX|1.1>    0.127371280622 au =    0.323724299404 Debye

Bra-wavefunction restored from record 6100.2
Ket-wavefunction restored from record 6200.2

Symmetry of spin-orbit operator:       3
Symmetry of bra wavefunction:          3 S=0.5  MS=-0.5
Symmetry of ket wavefunction:          1 S=0.5  MS= 0.5

!MRCI LS_I-I(FC) tra <1.3|LSX|1.1> -0.000001520375i au = -0.333683699224i cm-1
!MRCI LS_I-I(FV) tra <1.3|LSX|1.1>    0.000007667671i au =    1.682859173752i cm-1
!MRCI LS_I-I(TOT) tr <1.3|LSX|1.1>    0.000007984383i au =    1.752369454246i cm-1

Spin-orbit matrix elements for mean field operator:

!MRCI trans       <1.3|LSX|1.1>    0.000003987589i au =    0.875174530780i cm-1

Spin-orbit matrix elements using full Breit-Pauli operator for internal part:

!MRCI trans       <1.3|LSX|1.1>    0.000004283887i au =    0.940204469203i cm-1

!MRCI trans       <1.3|DMY|1.1>    0.127371742609 au =    0.323725473580 Debye

!MRCI overlap          <1.1||1.1>    1.000000000000

!MRCI expec       <1.1|DMZ|1.1> -0.999518209749 au = -2.540355491534 Debye

Bra-wavefunction restored from record 6000.2
Ket-wavefunction restored from record 6200.2

Symmetry of spin-orbit operator:       2
Symmetry of bra wavefunction:          2 S=0.5  MS=-0.5
Symmetry of ket wavefunction:          1 S=0.5  MS= 0.5

!MRCI LS_I-I(FC) tra <1.2|LSY|1.1> -0.000001520444 au = -0.333698818893 cm-1
!MRCI LS_I-I(FV) tra <1.2|LSY|1.1>    0.000007667629 au =    1.682850113598 cm-1
!MRCI LS_I-I(TOT) tr <1.2|LSY|1.1>    0.000007984339 au =    1.752359866009 cm-1

Spin-orbit matrix elements for mean field operator:

!MRCI trans       <1.2|LSY|1.1>    0.000003987560 au =    0.875168332718 cm-1

Spin-orbit matrix elements using full Breit-Pauli operator for internal part:

!MRCI trans       <1.2|LSY|1.1>    0.000004283856 au =    0.940197776243 cm-1

Bra-wavefunction restored from record 6000.2
Ket-wavefunction restored from record 6100.2

Symmetry of spin-orbit operator:       4
Symmetry of bra wavefunction:          2 S=0.5  MS= 0.5
Symmetry of ket wavefunction:          3 S=0.5  MS= 0.5

!MRCI LS_I-I(FC) tra <1.2|LSZ|1.3> -0.000264927219i au = -58.144803483225i cm-1
!MRCI LS_I-I(FV) tra <1.2|LSZ|1.3> -0.000154775533i au = -33.969302985216i cm-1
!MRCI LS_I-I(TOT) tr <1.2|LSZ|1.3> -0.000154242867i au = -33.852396194400i cm-1

Spin-orbit matrix elements for mean field operator:

!MRCI trans       <1.2|LSZ|1.3> -0.000141208598i au = -30.991704873954i cm-1

Spin-orbit matrix elements using full Breit-Pauli operator for internal part:

!MRCI trans       <1.2|LSZ|1.3> -0.000140709950i au = -30.882264331728i cm-1

Property matrices in the basis of the zeroth-order wave-functions
=================================================================

Property matrix for the DMX operator

  Nr Nr'  State  S       1          2          3
1  1 1.2  0.5    0.000000    0.000000    0.127371
2  3 1.3  0.5    0.000000    0.000000    0.000000
3  5 1.1  0.5    0.127371    0.000000    0.000000

Property matrix for the DMY operator

  Nr Nr'  State  S       1          2          3
1  1 1.2  0.5    0.000000    0.000000    0.000000
2  3 1.3  0.5    0.000000    0.000000    0.127372
3  5 1.1  0.5    0.000000    0.127372    0.000000

Property matrix for the DMZ operator

  Nr Nr'  State  S       1          2          3
1  1 1.2  0.5 -0.921426    0.000000    0.000000
2  3 1.3  0.5    0.000000    -0.921429    0.000000
3  5 1.1  0.5    0.000000    0.000000    -0.999518

Spin-orbit calculation in the basis of zeroth order wave functions
==================================================================

Lowest unperturbed energy E0=  -112.89635056

Wigner-Eckart theorem used for  3 matrix elements

No symmetry adapted basis set used to set up the SO-matrix

Spin-Orbit Matrix (CM-1)
========================

  Nr  State  S SZ    1       2       3       4       5       6

  1 1.2  0.5  0.5    0.00    0.00    0.00    0.00    0.00    -0.94
                     -0.00    0.00    -30.88    0.00    0.00    0.00

  2 1.2  0.5 -0.5    0.00    0.00    0.00    0.00    0.94    0.00
                     -0.00    -0.00    0.00    30.88    0.00    0.00

  3 1.3  0.5  0.5    0.00    0.00    0.00    0.00    0.00    0.00
                     30.88    -0.00    -0.00    0.00    0.00    0.94

  4 1.3  0.5 -0.5    0.00    0.00    0.00    0.00    0.00    0.00
                     -0.00    -30.88    -0.00    -0.00    0.94    0.00

  5 1.1  0.5  0.5    0.00    0.94    0.00    0.00 48691.78    0.00
                     -0.00    -0.00    -0.00    -0.94    -0.00    0.00

  6 1.1  0.5 -0.5    -0.94    0.00    0.00    0.00    0.00 48691.78
                     -0.00    -0.00    -0.94    -0.00    -0.00    -0.00

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  -112.89649127 -0.00014071    -30.88    0.00000000       0.00    0.0000
2  -112.89649127 -0.00014071    -30.88    0.00000000       0.00    0.0000
3  -112.89620985    0.00014071    30.88    0.00028142    61.76    0.0077
4  -112.89620985    0.00014071    30.88    0.00028142    61.76    0.0077
5  -112.67449450    0.22185606 48691.78    0.22199677 48722.66    6.0408
6  -112.67449450    0.22185606 48691.78    0.22199677 48722.66    6.0408

Eigenvectors of spin-orbit matrix
=================================

  Basis states       Eigenvectors (columnwise)

  Nr  State  S SZ       1          2          3          4          5          6

  1 1.2  0.5  0.5 0.706877442 0.018011849 0.705467967  -0.048112395  -0.000019297 0.000000000
                     0.000000000  -0.000000000 0.000000000  -0.000000000  -0.000000000 0.000000000

  2 1.2  0.5 -0.5 0.001516160  -0.059501893  -0.004049894  -0.059383250 0.000000000  -0.000001624
                  -0.017947924 0.704368683 0.047941641 0.702964211  -0.000000000 0.000019228

  3 1.3  0.5  0.5  -0.000000000 0.000000000 0.000000000 0.000000000  -0.000000000 0.000000000
                  -0.706877237  -0.018011844 0.705468171  -0.048112409 0.000019297 0.000000000

  4 1.3  0.5 -0.5 0.017947919  -0.704368480 0.047941655 0.702964415 0.000000000  -0.000019229
                     0.001516159  -0.059501876 0.004049895 0.059383267 0.000000000  -0.000001624

  5 1.1  0.5  0.5  -0.000000059 0.000002296  -0.000000000  -0.000000000  -0.000000000  -0.084175686
                     0.000000693  -0.000027184 0.000000000 0.000000000 0.000000000 0.996450929

  6 1.1  0.5 -0.5 0.000027281 0.000000695  -0.000000000 0.000000000 1.000000000  -0.000000000
                  -0.000000000 0.000000000 0.000000000 0.000000000  -0.000000000 0.000000000

Composition of spin-orbit eigenvectors
======================================

  Nr  State  S Sz    1    2    3    4    5    6

  1 1.2  0.5  0.5  49.97% 0.03%  49.77% 0.23% 0.00% 0.00%
  2 1.2  0.5 -0.5 0.03%  49.97% 0.23%  49.77% 0.00% 0.00%
  3 1.3  0.5  0.5  49.97% 0.03%  49.77% 0.23% 0.00% 0.00%
  4 1.3  0.5 -0.5 0.03%  49.97% 0.23%  49.77% 0.00% 0.00%
  5 1.1  0.5  0.5 0.00% 0.00% 0.00% 0.00% 0.00% 100.00%
  6 1.1  0.5 -0.5 0.00% 0.00% 0.00% 0.00% 100.00% 0.00%

Property matrices transformed in SO basis (not sym. adapted)
============================================================

DMX (TRANSFORMED, REAL)
               1          2          3          4          5          6
      1    0.0000000 -0.0000000 -0.0000000 -0.0000002    0.0001931 -0.0075788
      2 -0.0000000 -0.0000000    0.0000002 -0.0000000 -0.0075788 -0.0001931
      3 -0.0000000    0.0000002    0.0000000    0.0000000 -0.0005158 -0.0075637
      4 -0.0000002 -0.0000000    0.0000000 -0.0000000 -0.0075637    0.0005158
      5    0.0001931 -0.0075788 -0.0005158 -0.0075637    0.0000000    0.0000000
      6 -0.0075788 -0.0001931 -0.0075637    0.0005158    0.0000000    0.0000000

DMX (TRANSFORMED, IMAG)
               1          2          3          4          5          6
      1    0.0000000 -0.0000000    0.0000001    0.0000024    0.0022861    0.0897163
      2    0.0000000 -0.0000000    0.0000024 -0.0000001 -0.0897163    0.0022861
      3 -0.0000001 -0.0000024    0.0000000    0.0000000 -0.0061064    0.0895375
      4 -0.0000024    0.0000001 -0.0000000    0.0000000 -0.0895375 -0.0061064
      5 -0.0022861    0.0897163    0.0061064    0.0895375    0.0000000 -0.0000000
      6 -0.0897163 -0.0022861 -0.0895375    0.0061064    0.0000000    0.0000000
No matrix element larger than 1E-10

Transition matrix elements

                        1          2          3          4          5          6
REAL PART  (a.u.):    0.000000 -0.000000 -0.000000 -0.000000 0.000193 -0.007579
IMAG PART  (a.u.):    0.000000 0.000000 -0.000000 -0.000002 -0.002286 -0.089716
ABS. VALUE (a.u.):    0.000000 0.000000 0.000000 0.000002 0.002294 0.090036
ABS. VALUE (Debye):    0.000000 0.000000 0.000000 0.000006 0.005831 0.228833

DMY (TRANSFORMED, REAL)
               1          2          3          4          5          6
      1 -0.0000000    0.0000000    0.0000002    0.0000024    0.0022861 -0.0897166
      2    0.0000000 -0.0000000 -0.0000024    0.0000002 -0.0897166 -0.0022861
      3    0.0000002 -0.0000024    0.0000000    0.0000000    0.0061064    0.0895378
      4    0.0000024    0.0000002    0.0000000    0.0000000    0.0895378 -0.0061064
      5    0.0022861 -0.0897166    0.0061064    0.0895378    0.0000000 -0.0000000
      6 -0.0897166 -0.0022861    0.0895378 -0.0061064 -0.0000000 -0.0000000

DMY (TRANSFORMED, IMAG)
               1          2          3          4          5          6
      1    0.0000000 -0.0000000    0.0000000    0.0000002 -0.0001931 -0.0075789
      2    0.0000000    0.0000000    0.0000002 -0.0000000    0.0075789 -0.0001931
      3 -0.0000000 -0.0000002    0.0000000 -0.0000000 -0.0005158    0.0075638
      4 -0.0000002    0.0000000    0.0000000 -0.0000000 -0.0075638 -0.0005158
      5    0.0001931 -0.0075789    0.0005158    0.0075638 -0.0000000    0.0000000
      6    0.0075789    0.0001931 -0.0075638    0.0005158 -0.0000000 -0.0000000
No matrix element larger than 1E-10

Transition matrix elements

                        1          2          3          4          5          6
REAL PART  (a.u.):    -0.000000 0.000000 0.000000 0.000002 0.002286 -0.089717
IMAG PART  (a.u.):    0.000000 0.000000 -0.000000 -0.000000 0.000193 0.007579
ABS. VALUE (a.u.):    0.000000 0.000000 0.000000 0.000002 0.002294 0.090036
ABS. VALUE (Debye):    0.000000 0.000000 0.000001 0.000006 0.005831 0.228834

DMZ (TRANSFORMED, REAL)
               1          2          3          4          5          6
      1 -0.9214274 -0.0000000    0.0000017 -0.0000002 -0.0000021 -0.0000001
      2 -0.0000000 -0.9214274    0.0000002    0.0000017 -0.0000001    0.0000021
      3    0.0000017    0.0000002 -0.9214274    0.0000000 -0.0000000    0.0000000
      4 -0.0000002    0.0000017    0.0000000 -0.9214274    0.0000000    0.0000000
      5 -0.0000021 -0.0000001 -0.0000000    0.0000000 -0.9995182    0.0000000
      6 -0.0000001    0.0000021    0.0000000    0.0000000    0.0000000 -0.9995182

DMZ (TRANSFORMED, IMAG)
               1          2          3          4          5          6
      1    0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
      2    0.0000000 -0.0000000 -0.0000000    0.0000000    0.0000000    0.0000000
      3    0.0000000    0.0000000    0.0000000    0.0000000    0.0000000 -0.0000000
      4    0.0000000    0.0000000 -0.0000000    0.0000000    0.0000000 -0.0000000
      5    0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
      6    0.0000000 -0.0000000    0.0000000    0.0000000    0.0000000    0.0000000

Expectation values

STATE:       1          2          3          4          5          6
VALUE:    -0.921427 -0.921427 -0.921427 -0.921427 -0.999518 -0.999518

Transition matrix elements

                        1          2          3          4          5          6
REAL PART  (a.u.):    -0.921427 -0.000000 0.000002 -0.000000 -0.000002 -0.000000
IMAG PART  (a.u.):    0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
ABS. VALUE (a.u.):    0.921427 0.000000 0.000002 0.000000 0.000002 0.000000
ABS. VALUE (Debye):    2.341882 0.000000 0.000004 0.000000 0.000005 0.000000

**********************************************************************************************************************************
DATASETS  * FILE NREC LENGTH (MB) RECORD NAMES
            1    25       3.48    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)  1301    1302    1303
                                       JKOP    OPER    LSX2    LSY2    LSZ2

            2    7       2.49    700    1000    2100    2140    6000    6100    6200
                                       GEOM    BASIS    RHF    MCSCF MRCI    MRCI    MRCI

PROGRAMS *       TOTAL       CI       CI       CI       CI    MULTI       HF    INT
CPU TIMES  *       33.62    2.90    10.21    10.06    9.84    0.20    0.02    0.04
REAL TIME  *       35.27 SEC
DISK USED  *       19.50 MB
**********************************************************************************************************************************

      CI             CI             CI             MULTI          HF-SCF
-112.67449450 -112.89635056 -112.89635056 -112.43488079 -112.61197209
**********************************************************************************************************************************
Variable memory released

回复此楼

» 收录本帖的淘帖专辑推荐

我的收藏

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:

国基中标本子_污水滴灌灌水器内液-固-气多维耦合流场特征与堵塞规律已经有65人回复
相互作用的昨天和今天：从力、能量到信息 [当然是转载] 已经有6人回复
全国第二届理论与计算化学软件Molpro Molcas培训班已经有19人回复
关于过渡态的计算的能量问题。已经有7人回复
请教用molpro打印氢分子离子的重叠积矩阵、单电子积分矩阵、偶极矩阵已经有3人回复
如何将多模光耦合到单模光纤里，或者将其转换为单模光？已经有28人回复
如何从计算输出中找到分子轨道已经有5人回复
请懂激光器的朋友帮下忙：激光能量密度是怎么算出来的？已经有18人回复
总能量和形成能的区别已经有4人回复
扩展有限元热力耦合方程及理论已经有5人回复
MS几何优化好的超胞，算能量的时候为什么得不到结果已经有6人回复
关于Molpro自旋轨道耦合输出的问题已经有9人回复
【求助】CPMD的疑问，电子能量已经有3人回复
【求助】VASP考虑自旋轨道耦合的话，如何编译已经有17人回复
【求助】Molpro如何执行旋轨耦合计算如何执行态平均计算? 已经有10人回复

1楼2012-02-29 20:16:34

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

lipeiling

银虫 (小有名气)

应助: 1 (幼儿园)
金币: 667.1
帖子: 61
在线: 23.6小时
虫号: 1425877
注册: 2011-10-02
专业: 原子和分子物理

【答案】应助回帖

感谢参与，应助指数 +1

还没有看懂。。。请问楼上是哪所学校的？

赞一下

回复此楼

4楼2012-03-23 10:47:30

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 6 个回答

beefly

专家顾问 (职业作家)

地沟油冶炼专家

专家经验: +457
QC强帖: 12
应助: 86 (初中生)
金币: 12715.9
散金: 27307
红花: 300
帖子: 4663
在线: 925.3小时
虫号: 408372
注册: 2007-06-21
性别: GG
专业: 理论和计算化学
管辖: 计算模拟

小红豆(金币+10): 奖励！ 2012-02-29 21:48:38

在“Spin-orbit eigenstates (energies)”这一部分是omega态的能量

如果自旋出现单重、三重以外的态，molpro不把omega态按照对称性分类，需要根据旋轨耦合矩阵的特征矢量自己判断。

一般是看这一部分“Composition of spin-orbit eigenvectors”，可以看到5、6列来自2Sigma+态。因为2Sigma+态只能产生omega=1/2，所以5、6列对应omega=1/2。1-4列对应2Pi，但由于2Pi和2Sigma+的能量相差太大，看不到重叠，所以在这个例子中无法分辨omega=1/2和3/2。

再看“Basis states Eigenvectors (columnwise)”这一部分。2Sigma+态（5，6行）对第3、4列的贡献为0，说明3，4列与2Sigma+态有不同的omega。2Sigma+态的omega=1/2，那么3，4列就是omega=3/2。排除掉3、4
列，那么1，2列就是omega=1/2。

对于双原子分子，除了omega=0+，0-以外，所有的omega态都是二重简并的，所以这个例子中omega态都是成对出现的。

赞一下(5人)

回复此楼

» 本帖已获得的红花（最新10朵）

chj787

beefly《西太平洋大学现代英汉词典》[bi:fli]牛肉一般地

2楼2012-02-29 21:10:07

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

chj787

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 933
帖子: 104
在线: 42.2小时
虫号: 798564
注册: 2009-06-24
专业: 原子和分子物理

送鲜花一朵
小红豆(金币-10): 扣除金币奖励2楼。 2012-02-29 21:49:37

引用回帖:

2楼: Originally posted by beefly at 2012-02-29 21:10:07:
在“Spin-orbit eigenstates (energies)”这一部分是omega态的能量

如果自旋出现单重、三重以外的态，molpro不把omega态按照对称性分类，需要根据旋轨耦合矩阵的特征矢量自己判断。

一般是看这一部分“Co ...

非常感谢谢beefly，老师你应助回帖啊，这样才能给你评分.

赞一下

回复此楼

3楼2012-02-29 21:19:50

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

chj787

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 933
帖子: 104
在线: 42.2小时
虫号: 798564
注册: 2009-06-24
专业: 原子和分子物理

引用回帖:

4楼: Originally posted by lipeiling at 2012-03-23 10:47:30:
还没有看懂。。。请问楼上是哪所学校的？

川大，你那里？

回复此楼

5楼2012-04-09 19:25:00

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 6 个回答