[交流] 【求助】MOLPRO SO-ECP 是否需要 加权

ecp,I,46,4,3;
1; 2,   1.00000000,       0.00000000;                                       ! lokal term = 0
2; 2,   3.50642001,      83.09814545; 2,   1.74736492,       5.06370919;    ! s-terme
4; 2,   2.99860773, 1/3* 81.88444526; 2,   3.01690894, 2/3* 83.41280402;    ! p-terms with weights
   2,   1.59415934, 1/3*  2.32392477; 2,   1.19802939, 2/3*  2.72079843;
4; 2,   1.03813792, 2/5*  6.40131754; 2,   1.01158599, 3/5*  6.21328827;    ! d-terms with weights
   2,   2.04193864, 2/5* 19.11604172; 2,   1.99631017, 3/5* 19.08465909;
4; 2,   2.64971585,-3/7* 24.79106489; 2,   2.75335574,-4/7* 24.98147319;    ! f-terms with weights
   2,   0.49970082,-3/7*  0.27936581; 2,   0.79638982,-4/7*  0.70184261;
4; 2,   2.99860773,-2/3* 81.88444526; 2,   3.01690894, 2/3* 83.41280402;    ! ECP-SO for p-terms
   2,   1.59415934,-2/3*  2.32392477; 2,   1.19802939, 2/3*  2.72079843;
4; 2,   1.03813792,-2/5*  6.40131754; 2,   1.01158599, 2/5*  6.21328827;    ! ECP-SO for d-terms
   2,   2.04193864,-2/5* 19.11604172; 2,   1.99631017, 2/5* 19.08465909;
4; 2,   2.64971585, 2/7* 24.79106489; 2,   2.75335574,-2/7* 24.98147319;    ! ECP-SO for f-terms
   2,   0.49970082, 2/7*  0.27936581; 2,   0.79638982,-2/7*  0.70184261;

ECP,XE,46,5,3;
1; ! LOCAL POTENTIAL
2, 1.00000000,.000000000;
2; ! S POTENTIAL
2, 3.94026300,122.763829;
2, 2.27726400,8.30885115;
2; ! P POTENTIAL
2, 3.02837300,68.8230044;
2, 1.39431900,3.64674223;
2; ! D POTENTIAL
2, 2.12260500,23.6520785;
2, 0.79866900,3.25844113;
2; ! F POTENTIAL
2, 6.16436000,-47.703199;
2, 1.54237400,-6.5411399;
1; ! G POTENTIAL
2, 1.84789200,-7.1058506;
2; ! P SO POTENTIAL
2, 3.02837300,-1.7460911*2/3;
2, 1.39431900,2.19487257*2/3;
2; ! D SO POTENTIAL
2, 2.12260500,-1.0456759*2/5;
2, 0.79866900,0.27199291*2/5;
1; ! F SO POTENTIAL
2, 6.16436000,0.20772207*2/7;

Hermann Stoll
University of Stuttgart
Germany

Originally posted by beefly at 2011-04-03 09:36:30:
除了ci模块中的旋轨耦合计算外，molpro所有的计算都是标量的，因此修改so部分的权重不影响标量计算的结果。只有做旋轨耦合计算才能看出影响。

权重因子没有必要直接写出来，所以第二个例子的标量ECP部分直接输 ...