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¸÷λÐֵܽãÃã¬ÎÒÔÚ¼ÆË㿪¿Ç²ãCCSD£¨T)ʱ£¬ÀÏÎÞ¹ÊÖжϣ¬ÊÇÔõô»ØÊ°¡ # ccsd(t)(maxcycle=200,T1Diag)/6-311++G(3df,2p) geom=connectivity scf=tight Êä³öʱÌáʾ Second half transformation complete. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4501829955D-01 E2= -0.1759410522D+00 alpha-beta T2 = 0.2538818100D+00 E2= -0.1011100135D+01 beta-beta T2 = 0.4720537803D-01 E2= -0.1696784454D+00 ANorm= 0.1160217862D+01 E2= -0.1356719632D+01 EUMP2= -0.41630312035507D+03 (S**2,0)= 0.76803D+00 (S**2,1)= 0.75512D+00 E(PUHF)= -0.41495211586D+03 E(PMP2)= -0.41630680387D+03 Leave Link 804 at Wed Apr 7 05:04:19 2010, MaxMem= 268435456 cpu: 28256.9 (Enter /opt/x64/g03/linda-exe/l913.exel) CIDS: MDV= 268435456. Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. CCSD(T) ======= Iterations= 200 Convergence= 0.100D-06 Iteration Nr. 1 ********************** È»ºó¾ÍÖжÏÁË£¬ÊÇÔõô»ØÊ°¡£¬Çë´ó¼Ò¶à¶à°ïÖú£¡ |
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