From owner-chemistry@ccl.net Mon Nov 7 19:30:01 2016 From: "Valentin Vassilev-Galindo vvassilevgalindo,,gmail.com" To: CCL Subject: CCL: ccsd (t): Excessive mixing of frozen core and valence orbitals Message-Id: <-52482-161107153630-6029-mpnnPQq8pbjI8iPlhYI9kA-$-server.ccl.net> X-Original-From: "Valentin Vassilev-Galindo" Date: Mon, 7 Nov 2016 15:36:29 -0500 Sent to CCL by: "Valentin Vassilev-Galindo" [vvassilevgalindo(a)gmail.com] I did a coupled cluster calculation and I found the error shown below. Could you give me some suggestion? Thank you! Input file: % MEM=28GB # ccsd(t) Def2TZVP SCF=(MAXCYCLES=3000) ### COMMENT ### 0 1 F 2.026723000 -1.795391000 -0.062792000 Zr 1.082243000 -0.123016000 -0.206225000 F 1.282418000 1.817002000 0.513824000 C -0.701823000 -0.128018000 0.765581000 Al -0.596452000 1.853945000 1.068611000 Al -1.552563000 1.331878000 -1.320150000 Al -1.383337000 -1.123291000 -1.197280000 Al -1.764653000 -1.639899000 1.417760000 Last lines of output file: Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Largest valence mixing into a core orbital is 4.51D-01 Largest core mixing into a valence orbital is 4.84D-01 Excessive mixing of frozen core and valence orbitals. Error termination via Lnk1e in /storage/software/intel/g09/l801.exe at Mon Nov 7 11:44:53 2016. Job cpu time: 0 days 0 hours 2 minutes 27.9 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 With best regards, Valentin Vassilev-Galindo