From owner-chemistry@ccl.net Sun Nov 20 23:01:00 2005 From: "angelo vargas vargas : chem.ethz.ch" To: CCL Subject: CCL:G: BSSE problem Message-Id: <-30015-051120090534-10023-vDRx32rTofxfz+xZIS8+lQ .. server.ccl.net> X-Original-From: angelo vargas Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Sun, 20 Nov 2005 14:26:16 +0100 MIME-Version: 1.0 Sent to CCL by: angelo vargas [vargas*_*chem.ethz.ch] Dear cclers I have a problem when I try to calculate bsse for the interaction between trifluoroacetone and trimethilammonium ion. The calculation for the trimethylammonium ion works but when I try to calculate the same for trifluoroacetone it doesn't. the input is $RunGauss # MP2/Aug-cc-pVDZ Opt=Z-matrix Guess=Indo SCF=tight massage gfinput gfprint IOP(6/7=3) pop=full Calcolo ! ! ! !interaction between trimethylammonium ion and trifluoro acetone ! 0 1 c c 1 cc2 c 1 cc3 2 ccc3 f 2 fc4 1 fcc4 3 dih4 f 2 fc5 1 fcc5 3 dih5 f 2 fc6 1 fcc6 3 dih6 o 1 oc7 2 occ7 5 dih7 h 3 hc8 1 hcc8 7 dih8 h 3 hc9 1 hcc9 7 dih9 h 3 hc10 1 hcc10 7 dih10 n 7 2.82266 1 132.681 3 -179.82 c 11 1.49578 7 113.497 1 -63.89 c 11 1.49577 7 113.175 1 64.357 c 11 1.49649 7 95.056 1 -179.82 h 11 1.04005 7 11.518 1 -0.61 h 12 1.09746 11 108.708 14 57.964 h 12 1.09826 11 108.484 14 -61.84 h 12 1.09644 11 108.752 14 178.067 h 13 1.09645 11 108.751 12 56.946 h 13 1.09826 11 108.485 12 -63.15 h 13 1.09746 11 108.706 12 177.052 h 14 1.09826 11 108.571 12 62.516 h 14 1.09720 11 108.685 12 -57.60 h 14 1.09720 11 108.683 12 -177.37 cc2 1.550892 cc3 1.493784 ccc3 116.263 fc4 1.362949 fcc4 110.618 dih4 179.733 fc5 1.346107 fcc5 110.533 dih5 60.178 fc6 1.346139 fcc6 110.499 dih6 -60.739 oc7 1.230561 occ7 118.122 dih7 -119.819 hc8 1.095608 hcc8 110.000 dih8 -0.288 hc9 1.102232 hcc9 109.199 dih9 121.322 hc10 1.102172 hcc10 109.241 dih10 -121.963 11 Nuc 0.0 12 Nuc 0.0 13 Nuc 0.0 14 Nuc 0.0 15 Nuc 0.0 16 Nuc 0.0 17 Nuc 0.0 18 Nuc 0.0 19 Nuc 0.0 20 Nuc 0.0 21 Nuc 0.0 22 Nuc 0.0 23 Nuc 0.0 24 Nuc 0.0 The output ends this way: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -488.590793281 A.U. after 13 cycles Convg = 0.9757D-08 -V/T = 2.0018 S**2 = 0.0000 ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Warning: off-atom basis functions, so minimal bfn integration tests in XC quadrature. Range of M.O.s used for correlation: 8 370 NBasis= 370 NAE= 28 NBE= 28 NFC= 7 NFV= 0 NROrb= 363 NOA= 21 NOB= 21 NVA= 342 NVB= 342 **** Warning!!: The largest alpha MO coefficient is 0.70613767D+02 Disk-based method using ON**2 memory for 21 occupieds at a time. Estimated scratch disk usage= 2073594272 words. Actual scratch disk usage= 2072878496 words. JobTyp=1 Pass 1: I= 8 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Logic failure, MDV= 4335045 NBuf= -3 but FulOut=F. Error termination via Lnk1e in /usr/local/api/g03/l906.exe at Sun Nov 6 17:15:35 2005. Job cpu time: 0 days 1 hours 16 minutes 57.1 seconds. File lengths (MBytes): RWF= 15900 Int= 0 D2E= 0 Chk= 4 Scr= 1 Segmentation fault (core dumped) Note that I am using the massage keyword with G03. I am relaxing the trifluoroacetone in presence of the basis of the trimethyl ammonium ion. The same calculation with B3LYP 6-31Gdp ends all right. Other similar calcualtions have converged when using guess=indo, but this one does not. Any help is appreciated Angelo