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For system containing 2N electrons, a CIS calculation is done, using a basis set that contains 2M basis set functions. 1)How many MOs (occupied and virtual ,combined)would this calculation produce? 2)How many singly-excited determinants would this calculation contain? Give a formula in terms of N and M The geometry optimization of the water molecule, done with HF/6-31+G*, gives R(O-H)=0.948A, <(H-O-H)=106.0°， and the following partial charges:Q(O)=-0.8e, Q(H)=+0.4e.Based on this data, calculate the dipole moment of H2O and compare it to the experimental value. How can you improve the computational result? 求各位大神帮忙！ |
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