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Hi MinjiaZhao, It may be true that optimizing the determinants simultaneously with the Jastrow factor will effect the parameters of the Jastrow factor. However, if this is the only effect you are seeing, it won't make any difference to the DMC energy. The Jastrow factor has no impact on the nodal s...

Hi MinjiaZhao, In general, for anything but the smallest system with only a few determinants, the coefficients won't optimize to a specific value. If they did, we would know the optimized coefficients a priori, and wouldn't need to run the optimization. The coefficients are optimized at the same ti...

MinjiaZhao, Well, for a simple system with few determinants, you can write the determinants by hand and pick reasonable coefficients. You'd then follow the same optimization scheme mentioned above. For any system with more than a few determinants, you need to figure out how to get determinates from...

Hi Mike
Thank you again!

Sincerely
MinjiaZhao

Hi Mike OK,thank you for your reply. In my work,as an example as H2, HF,B3LYP and VSXC methods with 6-311++g(3df,2pd) basis set are used in gaussian.So the generated gwfn.data don't contain multideterminant . I try to use the CI method in gaussian to creat gwfn.data, but the gwfn.data doesn't conta...

Hi Mike OK,thank you for your reply. In my work,as an example as H2, HF,B3LYP and VSXC methods with 6-311++g(3df,2pd) basis set are used in gaussian.So the generated gwfn.data don't contain multideterminant (see in accessory) . I try to use the CI method in gaussian to creat gwfn.data, but the gwfn....

Hi I have some problems about multideterminant, so I want to get help from you. :D In manual, at 64 page, it describes the multideterminant in detail. I understand that the coefficients of the determinants can be optimized. But I don’t know how to opt and determine the determinant coefficients. So r...