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fwang2011½ð³æ (СÓÐÃûÆø)
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ϵͳÐÅÏ¢£º TOTAL NUMBER OF BASIS SET SHELLS = 937 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 2343 NUMBER OF ELECTRONS = 1008 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 504 NUMBER OF OCCUPIED ORBITALS (BETA ) = 504 TOTAL NUMBER OF ATOMS = 340 ´ÓPythonµ÷ÓÃcclib£º >>> from cclib.parser import GAMESS >>> from cclib.method import CSPA >>> s=GAMESS("new_b_00.log" ![]() >>> ps=s.parse() [GAMESS new_b_00.log INFO] Creating attribute atomcoords[] [GAMESS new_b_00.log INFO] Creating attribute atomnos[] [GAMESS new_b_00.log INFO] Creating attribute gbasis[] [GAMESS new_b_00.log INFO] Creating attribute nbasis: 2343 [GAMESS new_b_00.log INFO] Creating attribute charge: 0 [GAMESS new_b_00.log INFO] Creating attribute mult: 1 [GAMESS new_b_00.log INFO] Creating attribute homos[] [GAMESS new_b_00.log INFO] Creating attribute natom: 340 [GAMESS new_b_00.log INFO] Creating attribute aooverlaps[] [GAMESS new_b_00.log INFO] Creating attribute scftargets[] [GAMESS new_b_00.log INFO] Creating attribute scfvalues[] [GAMESS new_b_00.log INFO] Creating attribute scfenergies[] [GAMESS new_b_00.log INFO] Creating attribute moenergies[] [GAMESS new_b_00.log INFO] Creating attribute mosyms[] [GAMESS new_b_00.log INFO] Creating attribute nmo: 2343 [GAMESS new_b_00.log INFO] Creating attribute mocoeffs[] [GAMESS new_b_00.log INFO] Creating attribute atombasis[] [GAMESS new_b_00.log INFO] Creating attribute aonames[] [GAMESS new_b_00.log INFO] Creating attribute coreelectrons[] >>> m=CSPA(ps) >>>>>> len(m.fragresults[0]) 2343 >>> len(m.fragresults[0][0]) 204 ΪºÎÕâÀïµÄ½á¹û²»ÊÇ340 £¨natom£©ÄØ£¿ лл ÓпÉÄܰïæ½â¶ÁÒ»ÏÂÕâ¸ö<http://sourceforge.net/apps/medi ... php?title=C_squared>£º fragresults: a Numeric array[3] with spin, molecular orbital, and atoms as the axes (atomresults[1][23][4] gives the contribution of the 5th atomic/fragment orbital to the 24th beta molecular orbital) ÕâÀïµÄÃèÊöËÆºõ±È½ÏÂÒ£¬Çë´ïÈ˽â¶Áһϡ£ Happy New Year everyone! [ Last edited by fwang2011 on 2011-12-27 at 17:38 ] |
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