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Qchem manualÖÐExample 6.51 Input for a RAS-2SF-CI calculation of three states of the DDMX tetraradical using RASCI1. The active space (RAS2) contains 4 electrons in the 4 singly occupied orbitals in the ROHF quintet reference. Natural orbital occupancies are requested. ÊäÈëÊä³öÎļþÔÚ¸½¼þ¡£ ¶Ô½á¹û²»Ì«Çå³þ¡£±ÈÈçµÚÒ»¸ö̬¡£ RAS-CI total energy for state 1: -306.076611603537 Excitation energy (eV) = 0.0000 Multiplicity: Triplet Dipole Moment: 0.0000 X 0.0000 Y 0.2009 Z Amplitudes : | HOLE | ALPHA | BETA | PART | AMPLITUDE -------------------------------------------------- | | 1100 | 1010 | | 0.60793 | | 1010 | 1100 | | -0.60793 | 22 | 1011 | 1100 | | -0.12834 | 22 | 1100 | 1011 | | 0.12834 | 24 | 1011 | 1100 | | 0.24785 | 24 | 1100 | 1011 | | -0.24785 | 23 | 1110 | 1010 | | -0.10217 | 23 | 1010 | 1110 | | 0.10217 | 24 | 1101 | 1010 | | -0.10413 | 24 | 1010 | 1101 | | 0.10413 | 24 | 1110 | 1001 | | 0.10941 | 24 | 1001 | 1110 | | -0.10941 -------------------------------------------------- ÆäÖÐ | | 1100 | 1010 | | 0.60793 | | 1010 | 1100 | | -0.60793 ²»ÊÇ26¸ö˫ռ¾Ý¹ìµÀ£¬27£¬28Á½¸öµç×Ó×ÔÐýÏà·´£¬×Ü×ÔÐýΪ0 Âð£¬Ôõô¸ø³öµÄÊÇ Multiplicity: Triplet£¿ ¶øÇÒÕâ¸öExcitation energy (eV) = 0.0000Òâ˼ÊÇ×÷Ϊ»ù̬ÁË£¬ÄÇôÕâ¸öÌ¬ÕæÕýµÄ¼¤·¢ÄÜÊǶàÉÙÄØ£¨Ïà±ÈÓÚ27¸ö˫ռ¾Ý¹ìµÀ£©£¿ |
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