Hello Thank you for your response But iso want to khnow what means TEMP?? , i searched in wien's guide but i don't found its signification To solve my problem , i try to replace TETRA by TEMP in in2c.file (mentioned below) .This's right??? and this is what you want to say ?? can you help me please and thanks in advance
TOT (TOT,FOR,QTL,EFG,FERMI) -15.0 102.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0 TEMP 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 4 0 4 4 6 0 6 4 -3 2 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6 12.00 GMAX NOFILE FILE/NOFILE write recprlist -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120518/f4cdd629/attachment.htm>