Solntsev Pasha
solntsev@univ.kiev.ua
I found strange for me behavior in FF 7.1.G, build number 5618
I did TDDFT of one molecule with ECP. In my model i have 90 MO's and 28 MO's were (THE ECP RUN REMOVES 56 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.) removed due to ECP job. However, all numbers of the MO's in the TDDFT output section assume i have 90-28 = 62 MO's. For example:
EXCITED STATE 2 ENERGY= -856.5996698494 S = 0.0 SPACE SYM = AU
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EXCITATIONS & DEEXCITATIONS SAP COEFFICENT
FROM MO TO MO
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46 63 -0.06470619
63 46 -0.00281662
47 64 0.09898396
64 47 -0.00080920
59 63 0.43296046
63 59 -0.03108796
62 64 0.88870705
64 62 -0.03433985
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It doesn't make any sense since HOMO is 90th orbital. Now i should manually add 28 to the order of the orbitals in TDDFT output to understand nature of the transitions. Is it bug or it is "feature" of the FF.
Thank you.
Pavel.