From lim@rani.chem.yale.edu Thu Apr 21 23:30:27 1994 Received: from rani.chem.yale.edu for lim@rani.chem.yale.edu by www.ccl.net (8.6.4/930601.1506) id XAA01976; Thu, 21 Apr 1994 23:28:27 -0400 Received: by rani.chem.yale.edu; Thu, 21 Apr 94 23:27:55 -0400 From: Dongchul Lim Message-Id: <9404220327.AA16052@rani.chem.yale.edu> Subject: Optimization convergence criteria in Gaussian 92 To: chemistry@ccl.net (Computational Chemistry) Date: Thu, 21 Apr 94 23:27:54 EDT X-Mailer: ELM [version 2.3 PL11] Dear Gaussian users: Is there a way to loosen the optimization convergence criteria in gaussian 92? I found OPT=TIGHT and OPT=VERYTIGHT to tighten the criteria but I coundn't find the other way. One of my SCRF jobs is running for weeks like below. Should I just kill this and run a frequency job? -DL ........ SCF Done: E(RHF) = -453.436815579 A.U. after 1 cycles SCF Done: E(RHF) = -453.436815747 A.U. after 10 cycles SCF Done: E(RHF) = -453.436815414 A.U. after 11 cycles SCF Done: E(RHF) = -453.436815955 A.U. after 11 cycles SCF Done: E(RHF) = -453.436816055 A.U. after 10 cycles SCF Done: E(RHF) = -453.436816105 A.U. after 8 cycles SCF Done: E(RHF) = -453.436816153 A.U. after 10 cycles SCF Done: E(RHF) = -453.436816183 A.U. after 8 cycles SCF Done: E(RHF) = -453.436816212 A.U. after 8 cycles SCF Done: E(RHF) = -453.436816245 A.U. after 8 cycles SCF Done: E(RHF) = -453.436815212 A.U. after 11 cycles SCF Done: E(RHF) = -453.436816291 A.U. after 11 cycles SCF Done: E(RHF) = -453.436816321 A.U. after 8 cycles SCF Done: E(RHF) = -453.436816346 A.U. after 8 cycles