From toukie@zui.unizh.ch Wed Jul 31 07:17:34 1996 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.7.5/950822.1) id HAA02300; Wed, 31 Jul 1996 07:13:25 -0400 (EDT) Received: from rzurs3.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA12297; Wed, 31 Jul 96 13:13:22 +0200 Received: by rzurs3.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA50670; Wed, 31 Jul 1996 13:13:21 +0200 From: toukie@zui.unizh.ch (Hr Dr. S. Shapiro) Message-Id: <9607311113.AA50670@rzurs3.unizh.ch> Subject: Seeking old book by Mizushima To: chminf-l@iubvm.ucs.indiana.edu Date: Wed, 31 Jul 1996 13:13:20 +0200 (MEST) Cc: chemistry@www.ccl.net X-Mailer: ELM [version 2.4 PL24 PGP2] Content-Type: text Dear Colleagues; For my own personal use I am seeking to obtain a copy of the book "Struc- ture of Molecules and Internal Rotation", by San-ichiro Mizushima, Academic Press, Inc., New York, 1954. This book is for autodidactic purposes only and is not for resale. If anyone has a copy of this book with which they may be will- ing to part, kindly contact me directly at toukie@zui.unizh.ch Thanks in advance to all responders. Sincerely, (Dr.) S. Shapiro Baechlerstrasse 45 CH-8802 Kilchberg (ZH) Switzerland From Jeffrey.Gosper@brunel.ac.uk Wed Jul 31 09:17:34 1996 Received: from etamin.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.7.5/950822.1) id JAA02595; Wed, 31 Jul 1996 09:02:09 -0400 (EDT) Received: from chem-pc-18 (actually chem-pc-18.brunel.ac.uk) by etamin.brunel.ac.uk with SMTP (PP); Wed, 31 Jul 1996 13:59:59 +0100 Date: Wed, 31 Jul 1996 13:59:53 BST From: Jeffrey J Gosper Reply-To: Jeffrey.Gosper@brunel.ac.uk Subject: Re: CCL:M:Help!: IRC by mopac To: "Park, Tae-Yun" cc: Computational Chemistry List Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII > I'm searching the structure of the transition state with > mopac for the reaction type, > > olefin + carbenium ion ---> (TS?) ---> carbenium ion (1) > > Actually I'm dealing with more than 100 reactions which have > the reaction type written in (1). Therefore, I tried with > other reaction, which contains more stable species, i.e., > > H > | H > H H H-C-H HCH H H H > H | H \ / H | | | | > HC-C-CH + C=C ---->(TS?)----> HC-C--C-C-C-H > H + H / \ H | | + | > H H H H H > secondary > propyl propene secondary 2-M > carbenium pentyle carbenium > > My problem is in the last step. When I do the IRC calculation > and try to look at the result structure with "molden" software, > it gives exactly same as the structure of TS I input. > > I wonder if (i) my TS is not correct, or (ii) the IRC calculation > doesn't give the molecular structure result from the calculation > so that molden only edit the structure I input. In the latter > case, however, I don't know how to edit the molecluar structure > generated by IRC calculation. > > Could anyone PLEASE help me how to confirm my TS structure by IRC? > I have tried the calculation using MOPAC93 and it works perfectly. I used my program Re_View to visualize both the negative frequency vibration of the T.S. and the final reaction profile (which was automatically generated from the MOPAC outputs using another of my programs IRC_CONV). Here is a cut down version of the final reaction. Its in XYZ format so use Re_View to view and analyze it. 19 FINAL HEAT OF FORMATION = 205.8497 kcal/mol C -0.11368 0.13893 0.23246 -0.0914 C 1.31951 0.27860 0.55523 0.4318 C 2.16708 1.45389 0.27580 -0.0906 C 2.05634 -1.24415 -2.85502 -0.1026 C 3.31062 -1.56288 -2.50342 -0.1174 C 4.54592 -0.75631 -2.75785 0.0535 H -0.32582 -0.87269 -0.18628 0.1098 H -0.50162 0.90644 -0.46723 0.0865 H -0.69830 0.21046 1.18587 0.1228 H 1.79476 -0.56579 1.07976 0.1117 H 1.21336 -1.90973 -2.67064 0.0392 H 1.78018 -0.33270 -3.38328 0.0466 H 3.49996 -2.51889 -2.00074 0.0590 H 5.14123 -1.21767 -3.57304 0.0315 H 5.18257 -0.72220 -1.84869 -0.0046 H 4.32449 0.29029 -3.05062 -0.0048 H 3.20995 1.15170 0.03046 0.1024 H 2.22609 2.06796 1.21258 0.1257 H 1.77947 2.10888 -0.53157 0.0906 19 FINAL HEAT OF FORMATION = 205.8606 kcal/mol C -0.11312 0.13832 0.23139 -0.0915 C 1.32039 0.27732 0.55311 0.4318 C 2.16791 1.45282 0.27432 -0.0906 C 2.05546 -1.24274 -2.85260 -0.1028 C 3.30987 -1.56191 -2.50187 -0.1173 C 4.54527 -0.75572 -2.75708 0.0534 H -0.32661 -0.87372 -0.18555 0.1097 H -0.50080 0.90516 -0.46921 0.0866 H -0.69698 0.21209 1.18511 0.1228 H 1.79587 -0.56769 1.07643 0.1118 H 1.21241 -1.90811 -2.66782 0.0393 H 1.77925 -0.33115 -3.38062 0.0466 H 3.49924 -2.51805 -1.99944 0.0591 H 5.13957 -1.21694 -3.57309 0.0316 H 5.18282 -0.72234 -1.84854 -0.0045 H 4.32398 0.29112 -3.04914 -0.0048 H 3.21109 1.15104 0.02991 0.1023 H 2.22578 2.06701 1.21110 0.1257 H 1.78072 2.10764 -0.53340 0.0907 19 FINAL HEAT OF FORMATION = 205.9797 kcal/mol C -0.10741 0.13214 0.22053 -0.0914 C 1.32928 0.26425 0.53135 0.4320 C 2.17616 1.44195 0.25940 -0.0906 C 2.04656 -1.22818 -2.82761 -0.1051 C 3.30234 -1.55213 -2.48615 -0.1160 C 4.53875 -0.74998 -2.74939 0.0529 H -0.33457 -0.88389 -0.17797 0.1084 H -0.49265 0.89203 -0.48919 0.0872 H -0.68302 0.22860 1.17679 0.1232 H 1.80723 -0.58706 1.04181 0.1120 H 1.20293 -1.89134 -2.63888 0.0393 H 1.76981 -0.31485 -3.35339 0.0468 H 3.49190 -2.50956 -1.98633 0.0594 H 5.12282 -1.20992 -3.57362 0.0320 H 5.18486 -0.72385 -1.84793 -0.0037 H 4.31907 0.29925 -3.03435 -0.0048 H 3.22273 1.14445 0.02420 0.1014 H 2.22257 2.05730 1.19630 0.1258 H 1.79314 2.09537 -0.55190 0.0913 19 FINAL HEAT OF FORMATION = 206.1158 kcal/mol C -0.10162 0.12576 0.20942 -0.0916 C 1.33826 0.25092 0.50881 0.4321 C 2.18438 1.43105 0.24436 -0.0901 C 2.03763 -1.21295 -2.80166 -0.1075 C 3.29477 -1.54222 -2.47018 -0.1145 C 4.53213 -0.74442 -2.74201 0.0524 H -0.34248 -0.89378 -0.17027 0.1073 H -0.48474 0.87835 -0.50912 0.0878 H -0.66897 0.24517 1.16889 0.1237 H 1.81888 -0.60700 1.00551 0.1122 H 1.19306 -1.87410 -2.60877 0.0393 H 1.76064 -0.29853 -3.32440 0.0470 H 3.48448 -2.50124 -1.97325 0.0597 H 5.10568 -1.20340 -3.57402 0.0324 H 5.18805 -0.72528 -1.84606 -0.0031 H 4.31439 0.30706 -3.02022 -0.0046 H 3.23378 1.13817 0.01834 0.1003 H 2.21926 2.04697 1.18137 0.1255 H 1.80557 2.08327 -0.56999 0.0917 19 FINAL HEAT OF FORMATION = 206.2775 kcal/mol C -0.09565 0.11905 0.19801 -0.0912 C 1.34747 0.23711 0.48510 0.4324 C 2.19269 1.41993 0.22896 -0.0904 C 2.02854 -1.19689 -2.77413 -0.1103 C 3.28705 -1.53206 -2.45367 -0.1128 C 4.52544 -0.73897 -2.73465 0.0518 H -0.35037 -0.90380 -0.16255 0.1057 H -0.47714 0.86422 -0.52948 0.0884 H -0.65383 0.26167 1.15995 0.1239 H 1.83092 -0.62771 0.96689 0.1123 H 1.18314 -1.85572 -2.57698 0.0394 H 1.75123 -0.28074 -3.29369 0.0472 H 3.47682 -2.49280 -1.96012 0.0601 H 5.08805 -1.19748 -3.57438 0.0330 H 5.19047 -0.72671 -1.84564 -0.0023 H 4.30995 0.31449 -3.00653 -0.0044 H 3.24494 1.13188 0.01199 0.0994 H 2.21590 2.03590 1.16622 0.1255 H 1.81812 2.07131 -0.58804 0.0925 19 FINAL HEAT OF FORMATION = 206.4661 kcal/mol C -0.08962 0.11210 0.18636 -0.0911 C 1.35673 0.22309 0.46062 0.4325 C 2.20093 1.40877 0.21342 -0.0903 C 2.01943 -1.18012 -2.74543 -0.1134 C 3.27928 -1.52177 -2.43692 -0.1107 C 4.51871 -0.73373 -2.72748 0.0510 H -0.35790 -0.91343 -0.15513 0.1042 H -0.46990 0.84970 -0.54956 0.0891 H -0.63820 0.27757 1.15052 0.1242 H 1.84315 -0.64883 0.92669 0.1125 H 1.17300 -1.83674 -2.54394 0.0395 H 1.74198 -0.26239 -3.26118 0.0474 H 3.46907 -2.48464 -1.94713 0.0605 H 5.07052 -1.19258 -3.57517 0.0335 H 5.19263 -0.72805 -1.84580 -0.0014 H 4.30575 0.32159 -2.99368 -0.0042 H 3.25597 1.12562 0.00510 0.0983 H 2.21270 2.02430 1.15130 0.1253 H 1.83048 2.05978 -0.60570 0.0931 19 FINAL HEAT OF FORMATION = 206.6838 kcal/mol C -0.08354 0.10490 0.17449 -0.0909 C 1.36600 0.20891 0.43542 0.4326 C 2.20912 1.39759 0.19781 -0.0903 C 2.01035 -1.16273 -2.71547 -0.1167 C 3.27149 -1.51142 -2.41993 -0.1083 C 4.51196 -0.72881 -2.72073 0.0503 H -0.36494 -0.92276 -0.14838 0.1027 H -0.46323 0.83517 -0.56943 0.0899 H -0.62199 0.29239 1.14031 0.1242 H 1.85521 -0.66977 0.88499 0.1126 H 1.16317 -1.81682 -2.50980 0.0396 H 1.73263 -0.24240 -3.22742 0.0476 H 3.46114 -2.47643 -1.93454 0.0609 H 5.05200 -1.18791 -3.57474 0.0341 H 5.19517 -0.72928 -1.84576 -0.0006 H 4.30175 0.32838 -2.98190 -0.0039 H 3.26668 1.11940 -0.00242 0.0974 H 2.20985 2.01189 1.13638 0.1251 H 1.84253 2.04896 -0.62305 0.0938 19 FINAL HEAT OF FORMATION = 206.9437 kcal/mol C -0.07724 0.09724 0.16205 -0.0906 C 1.37548 0.19427 0.40888 0.4326 C 2.21742 1.38612 0.18172 -0.0900 C 2.00109 -1.14418 -2.68348 -0.1206 C 3.26349 -1.50076 -2.40232 -0.1055 C 4.50497 -0.72403 -2.71407 0.0495 H -0.37145 -0.93196 -0.14246 0.1012 H -0.45693 0.82025 -0.58924 0.0907 H -0.60505 0.30613 1.12939 0.1241 H 1.86762 -0.69142 0.84115 0.1127 H 1.15318 -1.79568 -2.47366 0.0398 H 1.72335 -0.22135 -3.19081 0.0479 H 3.45288 -2.46830 -1.92200 0.0615 H 5.03327 -1.18445 -3.57490 0.0347 H 5.19741 -0.73037 -1.84639 0.0003 H 4.29785 0.33482 -2.97092 -0.0035 H 3.27754 1.11296 -0.01090 0.0962 H 2.20738 1.99849 1.12149 0.1247 H 1.85453 2.03859 -0.64032 0.0944 19 FINAL HEAT OF FORMATION = 207.2516 kcal/mol C -0.07079 0.08920 0.14908 -0.0904 C 1.38507 0.17935 0.38126 0.4324 C 2.22576 1.37450 0.16529 -0.0897 C 1.99184 -1.12461 -2.64967 -0.1248 C 3.25537 -1.48989 -2.38429 -0.1020 C 4.49782 -0.71948 -2.70770 0.0485 H -0.37728 -0.94105 -0.13793 0.0998 H -0.45114 0.80535 -0.60867 0.0915 H -0.58758 0.31818 1.11788 0.1239 H 1.88000 -0.71313 0.79576 0.1128 H 1.14292 -1.77377 -2.43587 0.0400 H 1.71419 -0.19884 -3.15186 0.0482 H 3.44436 -2.46044 -1.90971 0.0621 H 5.01398 -1.18189 -3.57483 0.0354 H 5.19948 -0.73128 -1.84751 0.0014 H 4.29407 0.34082 -2.96105 -0.0030 H 3.28812 1.10644 -0.02039 0.0951 H 2.20546 1.98406 1.10670 0.1240 H 1.86635 2.02876 -0.65707 0.0949 19 FINAL HEAT OF FORMATION = 207.6176 kcal/mol C -0.06421 0.08075 0.13560 -0.0898 C 1.39473 0.16417 0.35258 0.4320 C 2.23409 1.36279 0.14858 -0.0893 C 1.98256 -1.10401 -2.61396 -0.1300 C 3.24716 -1.47885 -2.36587 -0.0975 C 4.49052 -0.71522 -2.70169 0.0473 H -0.38231 -0.94982 -0.13500 0.0981 H -0.44591 0.79059 -0.62737 0.0922 H -0.56956 0.32816 1.10586 0.1234 H 1.89233 -0.73482 0.74913 0.1127 H 1.13327 -1.75054 -2.39676 0.0404 H 1.70544 -0.17566 -3.11006 0.0486 H 3.43558 -2.45297 -1.89781 0.0628 H 4.99395 -1.18017 -3.57416 0.0362 H 5.20131 -0.73199 -1.84921 0.0026 H 4.29039 0.34622 -2.95243 -0.0023 H 3.29838 1.09989 -0.03085 0.0938 H 2.20410 1.96839 1.09199 0.1234 H 1.87805 2.01938 -0.67287 0.0953 19 FINAL HEAT OF FORMATION = 208.0457 kcal/mol C -0.05750 0.07197 0.12165 -0.0893 C 1.40444 0.14879 0.32286 0.4312 C 2.24238 1.35099 0.13172 -0.0891 C 1.97353 -1.08247 -2.57636 -0.1353 C 3.23891 -1.46774 -2.34716 -0.0924 C 4.48301 -0.71126 -2.69604 0.0458 H -0.38672 -0.95880 -0.13405 0.0966 H -0.44151 0.77662 -0.64554 0.0928 H -0.55098 0.33581 1.09363 0.1228 H 1.90450 -0.75634 0.70185 0.1126 H 1.12297 -1.72726 -2.35625 0.0410 H 1.69679 -0.15009 -3.06645 0.0492 H 3.42643 -2.44550 -1.88666 0.0635 H 4.97397 -1.18006 -3.57422 0.0371 H 5.20300 -0.73247 -1.85133 0.0039 H 4.28671 0.35109 -2.94524 -0.0015 H 3.30865 1.09331 -0.04225 0.0926 H 2.20321 1.95171 1.07801 0.1226 H 1.88909 2.01141 -0.68864 0.0958 19 FINAL HEAT OF FORMATION = 208.5647 kcal/mol C -0.05055 0.06264 0.10687 -0.0884 C 1.41446 0.13280 0.29127 0.4297 C 2.25073 1.33893 0.11434 -0.0883 C 1.96444 -1.05942 -2.53586 -0.1415 C 3.23045 -1.45631 -2.32775 -0.0858 C 4.47516 -0.70762 -2.69071 0.0442 H -0.39053 -0.96758 -0.13507 0.0950 H -0.43775 0.76296 -0.66299 0.0932 H -0.53128 0.34111 1.08109 0.1218 H 1.91669 -0.77798 0.65301 0.1123 H 1.11297 -1.70264 -2.31393 0.0418 H 1.68856 -0.12296 -3.01914 0.0498 H 3.41675 -2.43839 -1.87595 0.0645 H 4.95293 -1.18110 -3.57390 0.0381 H 5.20440 -0.73277 -1.85421 0.0055 H 4.28289 0.35572 -2.93950 -0.0004 H 3.31890 1.08682 -0.05472 0.0911 H 2.20256 1.93317 1.06408 0.1216 H 1.90012 2.00403 -0.70362 0.0959 19 FINAL HEAT OF FORMATION = 209.174 kcal/mol C -0.04353 0.05308 0.09166 -0.0871 C 1.42456 0.11652 0.25834 0.4272 C 2.25888 1.32697 0.09691 -0.0871 C 1.95560 -1.03539 -2.49329 -0.1488 C 3.22200 -1.44490 -2.30819 -0.0772 C 4.46713 -0.70435 -2.68586 0.0422 H -0.39396 -0.97620 -0.13812 0.0931 H -0.43488 0.75032 -0.67925 0.0933 H -0.51061 0.34390 1.06879 0.1204 H 1.92862 -0.79924 0.60433 0.1118 H 1.10340 -1.67768 -2.27112 0.0430 H 1.68107 -0.09499 -2.96934 0.0508 H 3.40667 -2.43171 -1.86622 0.0656 H 4.93149 -1.18343 -3.57346 0.0394 H 5.20550 -0.73289 -1.85771 0.0073 H 4.27903 0.35947 -2.93532 0.0009 H 3.32869 1.08087 -0.06767 0.0893 H 2.20183 1.91321 1.05095 0.1201 H 1.91076 1.99767 -0.71742 0.0957 19 FINAL HEAT OF FORMATION = 209.8834 kcal/mol C -0.03645 0.04340 0.07608 -0.0855 C 1.43485 0.09981 0.22379 0.4233 C 2.26669 1.31514 0.07957 -0.0854 C 1.94705 -1.01044 -2.44850 -0.1566 C 3.21362 -1.43349 -2.28856 -0.0664 C 4.45891 -0.70149 -2.68155 0.0396 H -0.39719 -0.98420 -0.14290 0.0912 H -0.43287 0.73867 -0.69392 0.0930 H -0.48853 0.34435 1.05693 0.1186 H 1.94014 -0.81982 0.55636 0.1110 H 1.09431 -1.65275 -2.22830 0.0447 H 1.67425 -0.06574 -2.91763 0.0521 H 3.39619 -2.42574 -1.85750 0.0669 H 4.90962 -1.18697 -3.57273 0.0409 H 5.20643 -0.73287 -1.86165 0.0095 H 4.27507 0.36259 -2.93276 0.0026 H 3.33854 1.07564 -0.08081 0.0872 H 2.20048 1.89159 1.03874 0.1182 H 1.92086 1.99272 -0.73026 0.0951 19 FINAL HEAT OF FORMATION = 210.6942 kcal/mol C -0.02932 0.03378 0.06031 -0.0832 C 1.44539 0.08255 0.18728 0.4174 C 2.27401 1.30358 0.06247 -0.0832 C 1.93880 -0.98463 -2.40148 -0.1652 C 3.20538 -1.42220 -2.26907 -0.0527 C 4.45059 -0.69904 -2.67774 0.0364 H -0.40071 -0.99167 -0.14904 0.0888 H -0.43192 0.72848 -0.70700 0.0921 H -0.46462 0.34286 1.04595 0.1161 H 1.95129 -0.83980 0.51015 0.1098 H 1.08573 -1.62839 -2.18616 0.0471 H 1.66828 -0.03607 -2.86442 0.0539 H 3.38525 -2.42027 -1.85014 0.0684 H 4.88764 -1.19179 -3.57192 0.0427 H 5.20698 -0.73283 -1.86615 0.0122 H 4.27106 0.36499 -2.93175 0.0048 H 3.34785 1.07168 -0.09352 0.0847 H 2.19788 1.86815 1.02766 0.1159 H 1.93053 1.98905 -0.74160 0.0939 19 FINAL HEAT OF FORMATION = 211.5998 kcal/mol C -0.02211 0.02440 0.04449 -0.0797 C 1.45638 0.06438 0.14795 0.4085 C 2.28069 1.29232 0.04570 -0.0800 C 1.93074 -0.95787 -2.35168 -0.1752 C 3.19730 -1.41097 -2.24979 -0.0343 C 4.44218 -0.69697 -2.67439 0.0321 H -0.40491 -0.99829 -0.15601 0.0859 H -0.43207 0.71978 -0.71816 0.0902 H -0.43805 0.33982 1.03604 0.1129 H 1.96201 -0.85909 0.46670 0.1079 H 1.07777 -1.60499 -2.14524 0.0506 H 1.66305 -0.00640 -2.81025 0.0566 H 3.37381 -2.41548 -1.84423 0.0701 H 4.86565 -1.19776 -3.57087 0.0452 H 5.20714 -0.73292 -1.87103 0.0157 H 4.26709 0.36668 -2.93211 0.0076 H 3.35683 1.06932 -0.10527 0.0813 H 2.19323 1.84247 1.01784 0.1128 H 1.93971 1.98689 -0.75142 0.0919 19 FINAL HEAT OF FORMATION = 212.5697 kcal/mol C -0.01474 0.01536 0.02869 -0.0748 C 1.46819 0.04467 0.10423 0.3945 C 2.28656 1.28135 0.02929 -0.0754 C 1.92261 -0.92978 -2.29785 -0.1867 C 3.18939 -1.39976 -2.23073 -0.0086 C 4.43372 -0.69529 -2.67147 0.0263 H -0.41017 -1.00370 -0.16329 0.0820 H -0.43339 0.71270 -0.72701 0.0871 H -0.40776 0.33550 1.02754 0.1084 H 1.97217 -0.87753 0.42733 0.1048 H 1.07033 -1.58310 -2.10606 0.0555 H 1.65823 0.02346 -2.75603 0.0604 H 3.36162 -2.41110 -1.84013 0.0724 H 4.84383 -1.20492 -3.56956 0.0484 H 5.20700 -0.73335 -1.87595 0.0203 H 4.26324 0.36796 -2.93377 0.0115 H 3.36527 1.06900 -0.11547 0.0766 H 2.18568 1.81387 1.00933 0.1086 H 1.94854 1.98629 -0.75947 0.0886 19 FINAL HEAT OF FORMATION = 213.4577 kcal/mol C -0.00736 0.00720 0.01365 -0.0676 C 1.48085 0.02338 0.05552 0.3725 C 2.29125 1.27103 0.01385 -0.0686 C 1.91426 -0.90075 -2.24021 -0.2001 C 3.18195 -1.38890 -2.21259 0.0286 C 4.42555 -0.69405 -2.66897 0.0179 H -0.41667 -1.00760 -0.17068 0.0764 H -0.43570 0.70773 -0.73221 0.0820 H -0.37378 0.32962 1.02079 0.1021 H 1.98124 -0.89416 0.39541 0.0999 H 1.06389 -1.56376 -2.07099 0.0625 H 1.65386 0.05156 -2.70475 0.0661 H 3.34892 -2.40747 -1.83832 0.0752 H 4.82328 -1.21288 -3.56772 0.0531 H 5.20631 -0.73434 -1.88054 0.0268 H 4.25978 0.36905 -2.93652 0.0170 H 3.37276 1.07095 -0.12335 0.0700 H 2.17492 1.78278 1.00251 0.1028 H 1.95679 1.98716 -0.76497 0.0834 19 FINAL HEAT OF FORMATION = 213.919 kcal/mol C 0.0000 0.0000 0.000 -0.0585 C 1.4947 0.0000 0.000 0.3438 C 2.2943 1.2616 0.000 -0.0604 C 1.9052 -0.8704 -2.177 -0.2127 C 3.1752 -1.3787 -2.196 0.0740 C 4.4179 -0.6932 -2.666 0.0077 H -0.4243 -1.0086 -0.179 0.0698 H -0.4388 0.7078 -0.733 0.0753 H -0.3361 0.3208 1.016 0.0949 H 1.9886 -0.9070 0.375 0.0930 H 1.0586 -1.5482 -2.041 0.0704 H 1.6495 0.0753 -2.659 0.0729 H 3.3365 -2.4049 -1.838 0.0784 H 4.8062 -1.2212 -3.565 0.0586 H 5.2045 -0.7363 -1.884 0.0346 H 4.2573 0.3684 -2.939 0.0234 H 3.3791 1.0750 -0.128 0.0618 H 2.1614 1.7495 0.996 0.0963 H 1.9637 1.9904 -0.768 0.0768 19 FINAL HEAT OF FORMATION = 213.9187 kcal/mol C 0.00084 -0.00072 -0.00149 -0.0545 C 1.49628 -0.00272 -0.00650 0.3300 C 2.29465 1.26057 -0.00148 -0.0565 C 1.90412 -0.86695 -2.17023 -0.2172 C 3.17451 -1.37755 -2.19434 0.0947 C 4.41707 -0.69306 -2.66675 0.0030 H -0.42514 -1.00886 -0.17971 0.0667 H -0.43915 0.70707 -0.73357 0.0724 H -0.33200 0.32067 1.01622 0.0916 H 1.98921 -0.90826 0.37300 0.0897 H 1.05802 -1.54662 -2.03886 0.0738 H 1.64915 0.07768 -2.65519 0.0757 H 3.33491 -2.40470 -1.83873 0.0798 H 4.80406 -1.22205 -3.56496 0.0611 H 5.20427 -0.73657 -1.88453 0.0382 H 4.25701 0.36853 -2.93962 0.0264 H 3.37967 1.07544 -0.12896 0.0581 H 2.15966 1.74580 0.99647 0.0933 H 1.96452 1.99069 -0.76890 0.0738 19 FINAL HEAT OF FORMATION = 212.791 kcal/mol C 0.00925 -0.00725 -0.01501 -0.0391 C 1.51308 -0.03166 -0.07746 0.2757 C 2.29729 1.24994 -0.01478 -0.0423 C 1.89202 -0.83110 -2.09438 -0.2280 C 3.16846 -1.36618 -2.17544 0.1719 C 4.40865 -0.69214 -2.66535 -0.0147 H -0.43237 -1.01136 -0.17433 0.0551 H -0.44308 0.69750 -0.74151 0.0614 H -0.28994 0.32446 1.00749 0.0799 H 1.99316 -0.91715 0.36301 0.0764 H 1.05390 -1.53339 -2.01815 0.0846 H 1.64571 0.09861 -2.61682 0.0851 H 3.31935 -2.40268 -1.84079 0.0848 H 4.78370 -1.23083 -3.56387 0.0707 H 5.20337 -0.74034 -1.88994 0.0519 H 4.25454 0.36891 -2.94277 0.0373 H 3.38571 1.07966 -0.13054 0.0440 H 2.14192 1.70744 0.99099 0.0828 H 1.97292 1.99362 -0.77055 0.0625 19 FINAL HEAT OF FORMATION = 207.0955 kcal/mol C 0.01945 -0.01307 -0.02768 -0.0148 C 1.53358 -0.06714 -0.16855 0.1814 C 2.29773 1.23843 -0.02738 -0.0199 C 1.87549 -0.78773 -1.99981 -0.2239 C 3.16406 -1.35469 -2.15594 0.2897 C 4.39954 -0.69170 -2.66456 -0.0430 H -0.43940 -1.01152 -0.17126 0.0376 H -0.44698 0.69273 -0.74327 0.0444 H -0.24107 0.32366 1.00043 0.0627 H 1.99251 -0.91620 0.36493 0.0547 H 1.05414 -1.52236 -2.00843 0.0945 H 1.64344 0.11216 -2.58784 0.0940 H 3.30119 -2.40302 -1.84920 0.0924 H 4.76755 -1.24016 -3.56162 0.0858 H 5.20073 -0.74596 -1.89357 0.0748 H 4.25275 0.36929 -2.94585 0.0544 H 3.38994 1.08444 -0.13011 0.0220 H 2.12089 1.66402 0.98552 0.0675 H 1.98020 1.99772 -0.76948 0.0455 19 FINAL HEAT OF FORMATION = 196.411 kcal/mol C 0.03167 -0.01815 -0.03950 0.0096 C 1.55383 -0.10189 -0.26170 0.0739 C 2.29627 1.22557 -0.03929 0.0023 C 1.85717 -0.74368 -1.90383 -0.1813 C 3.16188 -1.34334 -2.13544 0.3892 C 4.38959 -0.69173 -2.66447 -0.0697 H -0.44384 -1.01094 -0.16756 0.0218 H -0.44987 0.69023 -0.74202 0.0292 H -0.19002 0.32171 0.99374 0.0474 H 1.98810 -0.90700 0.36594 0.0352 H 1.06081 -1.51036 -2.00680 0.0936 H 1.64439 0.11734 -2.56680 0.0935 H 3.27969 -2.40500 -1.86474 0.0997 H 4.75530 -1.24879 -3.55878 0.1002 H 5.19665 -0.75217 -1.89586 0.0990 H 4.25119 0.36991 -2.94823 0.0708 H 3.39237 1.08752 -0.12854 0.0012 H 2.09882 1.61880 0.97986 0.0541 H 1.98554 2.00164 -0.76633 0.0304 19 FINAL HEAT OF FORMATION = 189.1178 kcal/mol C 0.04786 -0.02424 -0.05397 0.0247 C 1.57054 -0.12792 -0.33331 -0.0033 C 2.29453 1.20931 -0.05387 0.0149 C 1.84296 -0.70641 -1.82982 -0.1271 C 3.15845 -1.32922 -2.10915 0.4288 C 4.37648 -0.69166 -2.66350 -0.0835 H -0.44336 -1.01147 -0.16496 0.0146 H -0.44957 0.68839 -0.74070 0.0223 H -0.13282 0.31773 0.98521 0.0389 H 1.98596 -0.90088 0.35626 0.0284 H 1.06891 -1.49342 -2.00278 0.0874 H 1.64814 0.12516 -2.54497 0.0884 H 3.25266 -2.40296 -1.87795 0.1036 H 4.73683 -1.25890 -3.55447 0.1078 H 5.19101 -0.75643 -1.89947 0.1127 H 4.24726 0.37036 -2.95088 0.0798 H 3.39407 1.08712 -0.12855 -0.0091 H 2.07627 1.56771 0.97251 0.0467 H 1.98882 2.00377 -0.76276 0.0239 19 FINAL HEAT OF FORMATION = 187.9513 kcal/mol C 0.06289 -0.03394 -0.06817 0.0265 C 1.58069 -0.14003 -0.35273 -0.0219 C 2.30088 1.19438 -0.06778 0.0156 C 1.83554 -0.68479 -1.81871 -0.1154 C 3.15209 -1.31442 -2.07491 0.4331 C 4.35847 -0.68943 -2.65826 -0.0870 H -0.43311 -1.01936 -0.17466 0.0141 H -0.43915 0.68126 -0.74893 0.0221 H -0.10472 0.30746 0.97342 0.0369 H 1.99254 -0.90931 0.34593 0.0292 H 1.06411 -1.47039 -2.02006 0.0889 H 1.65439 0.14767 -2.53813 0.0874 H 3.24344 -2.38314 -1.82058 0.1049 H 4.69370 -1.27229 -3.55003 0.1107 H 5.19140 -0.75175 -1.91406 0.1142 H 4.23124 0.36978 -2.95694 0.0816 H 3.40120 1.07901 -0.14319 -0.0104 H 2.08065 1.53758 0.96342 0.0452 H 1.99165 1.99682 -0.76612 0.0242 19 FINAL HEAT OF FORMATION = 187.5991 kcal/mol C 0.06602 -0.04322 -0.07417 0.0270 C 1.58213 -0.14433 -0.35928 -0.0265 C 2.31222 1.18433 -0.07322 0.0154 C 1.83088 -0.67092 -1.83024 -0.1142 C 3.15186 -1.30311 -2.04216 0.4322 C 4.34575 -0.68943 -2.65926 -0.0879 H -0.42605 -1.03040 -0.18401 0.0140 H -0.43804 0.67206 -0.75340 0.0223 H -0.10324 0.29484 0.96815 0.0370 H 1.99346 -0.91845 0.33475 0.0288 H 1.05916 -1.45132 -2.05022 0.0930 H 1.66297 0.16612 -2.54620 0.0863 H 3.25911 -2.35060 -1.71683 0.1062 H 4.65047 -1.28675 -3.55344 0.1133 H 5.20090 -0.74479 -1.94147 0.1122 H 4.21281 0.36526 -2.97165 0.0817 H 3.41124 1.06382 -0.16038 -0.0112 H 2.10427 1.52261 0.96200 0.0455 H 2.00032 1.99243 -0.76384 0.0249 19 FINAL HEAT OF FORMATION = 187.4593 kcal/mol C 0.06154 -0.04574 -0.07957 0.0277 C 1.57751 -0.14582 -0.36196 -0.0295 C 2.31589 1.17673 -0.06888 0.0154 C 1.83330 -0.66242 -1.83389 -0.1131 C 3.15989 -1.29102 -2.01663 0.4315 C 4.34043 -0.69569 -2.67498 -0.0881 H -0.42929 -1.03304 -0.19436 0.0139 H -0.44177 0.67170 -0.75697 0.0225 H -0.10964 0.28818 0.96375 0.0369 H 1.98365 -0.92447 0.33064 0.0283 H 1.06730 -1.44562 -2.06523 0.0961 H 1.67034 0.17418 -2.55056 0.0854 H 3.28311 -2.31608 -1.63124 0.1066 H 4.61227 -1.31278 -3.56711 0.1150 H 5.21738 -0.74262 -1.98441 0.1105 H 4.20343 0.35302 -3.00556 0.0820 H 3.41376 1.05137 -0.16491 -0.0122 H 2.11698 1.50661 0.97073 0.0455 H 2.00359 1.99250 -0.75017 0.0255 19 FINAL HEAT OF FORMATION = 187.4407 kcal/mol C 0.06025 -0.04542 -0.08104 0.0278 C 1.57648 -0.14597 -0.36163 -0.0298 C 2.31562 1.17580 -0.06697 0.0155 C 1.83454 -0.66155 -1.83333 -0.1129 C 3.16201 -1.28915 -2.01310 0.4315 C 4.33986 -0.69727 -2.67927 -0.0881 H -0.43080 -1.03247 -0.19715 0.0138 H -0.44198 0.67268 -0.75854 0.0225 H -0.11204 0.28783 0.96231 0.0369 H 1.98115 -0.92519 0.33119 0.0283 H 1.06993 -1.44585 -2.06597 0.0966 H 1.67162 0.17468 -2.55034 0.0852 H 3.28808 -2.31052 -1.61895 0.1067 H 4.60611 -1.31811 -3.57058 0.1152 H 5.22052 -0.74237 -1.99343 0.1102 H 4.20196 0.35023 -3.01333 0.0820 H 3.41339 1.05004 -0.16385 -0.0123 H 2.11745 1.50422 0.97324 0.0455 H 2.00338 1.99272 -0.74690 0.0256 /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper Dept. of Chemistry BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187 facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://http1.brunel.ac.uk:8080/~castjjg Re_View's Home page (A molecular display/animation/analysis program): http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From Veronique.deguelle@fundp.ac.be Wed Jul 31 10:17:35 1996 Received: from hermes.fundp.ac.be for Veronique.deguelle@fundp.ac.be by www.ccl.net (8.7.5/950822.1) id JAA02776; Wed, 31 Jul 1996 09:33:02 -0400 (EDT) Received: from pci-mac3.scf.fundp.ac.be by hermes.fundp.ac.be; (5.65v3.2/1.1.8.2/14Dec95-0443PM) id AA17393; Wed, 31 Jul 1996 15:36:00 +0200 Date: Wed, 31 Jul 1996 15:36:00 +0200 Message-Id: <9607311336.AA17393@hermes.fundp.ac.be> X-Sender: deguelle@telemann.scf.fundp.ac.be Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: Veronique.deguelle@fundp.ac.be (Veronique DEGUELLE) Subject: SYMMETRY ADAPTED FUNCTIONS Dear netters, I use the POLYXA polymer bandstructure program of J.W. Mintmire. This program generates symmetrized functions belonging to the totally symmetric representation of the space group. I would like to receive references about the topic : how to construct symmetry adapted (Gaussian) functions? Thank you very much in advance for all information Veronique Deguelle *-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Veronique Deguelle Laboratoire de Physico-Chimie Informatique Facultes Universitaires Notre-Dame de la Paix Rue de Bruxelles, 61 B-5000 Namur, Belgium Tel: (32)-81-72 45 58 FAX: (32)-81-72 45 30 e-mail: veronique.deguelle@scf.fundp.ac.be *-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* From owner-chemistry@ccl.net Wed Jul 31 10:40:45 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id JAA02867; Wed, 31 Jul 1996 09:54:20 -0400 (EDT) Received: from europe.std.com for sennettm@world.std.com by bedrock.ccl.net (8.7.5/950822.1) id JAA28731; Wed, 31 Jul 1996 09:54:16 -0400 (EDT) Received: from world.std.com by europe.std.com (8.7.5/BZS-8-1.0) id JAA28664; Wed, 31 Jul 1996 09:54:06 -0400 (EDT) Received: by world.std.com (5.65c/Spike-2.0) id AA19518; Wed, 31 Jul 1996 09:52:12 -0400 Date: Wed, 31 Jul 1996 09:52:12 -0400 From: sennettm@world.std.com (Michael S Sennett) Message-Id: <199607311352.AA19518@world.std.com> To: chemistry@ccl.net Subject: ACS Symposium CALL FOR PAPERS American Chemical Society 213th National Meeting Division of Computational Chemistry (COMP) April 13-17, 1997, San Francisco, CA SIMULATIONS OF INORGANIC AND ORGANOMETALLIC MATERIALS Papers are solicited for the above symposium. Due to a relocation of the organizer during the past several months, would-be presenters may have encountered difficulty in contacting me, and I apologize for the inconvenience. This symposium was conceived as a forum for the discussion of issues related to the modeling of materials other than organic polymers. At this time I am requesting input of titles/subjects of proposed presentations. Topics include (but are not limited to) simulation of metals, metal alloys, ceramics, hybrid or composite materials. Simulation of surface and interphase phenomena including small molecule binding and catalysis would, I think, also be appropriate to this symposium. It is necessary to have the initial input NO LATER than 15 August 1996 for planning purposes. Abstracts are required by October 25th 1996. Abstract forms can be obtained from ACS by calling 1-800-227-5558 (press 9-4-0); via the web at http://ww.acs.org/memgen/meetings/abstract.htm; or by writing to ACS, 1155 Sixteenth Street, NW, Washington, D.C. 20036. RESPOND BY 15 AUG. 1996 to: Dr. Michael Sennett Abiomed R&D Inc. 24 Cherry Hill Drive Danvers, MA 01923 tel. 508-777-5410 x724 fax 508-774-6641 email: sennettm@world.std.com *********************************** From rochus@felix.anorg.chemie.tu-muenchen.de Wed Jul 31 10:52:33 1996 Received: from felix.anorg.chemie.tu-muenchen.de for rochus@felix.anorg.chemie.tu-muenchen.de by www.ccl.net (8.7.5/950822.1) id JAA02893; Wed, 31 Jul 1996 09:59:22 -0400 (EDT) Received: by felix.anorg.chemie.tu-muenchen.de (940816.SGI.8.6.9/930416.SGI) id PAA04950; Wed, 31 Jul 1996 15:58:29 +0200 From: "Rochus Schmid" Message-Id: <9607311558.ZM4948@felix> Date: Wed, 31 Jul 1996 15:58:28 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Summary: Performance of PPro Cc: wolfgang@felix.anorg.chemie.tu-muenchen.de, rochus@felix.anorg.chemie.tu-muenchen.de Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, Many thanks for the numerous replies on my question on the performance of PPro. In order of appearance: Edgardo Garcia, Nico van Eikema Hommes, Pedro A M Vazquez, Thomas Huber, Thomas Wagener, John M. McKelvey, Jochen Buehler, Joe Durant, Alan Hewat, Arne Elofsson Unfortunately, there are not very much "hard facts" I could summarize. (A lot of indirect comparisons and -in my eyes (forgive me)- more or less emotional problems with LINUX or INTEL CPUs in general .... In order not to fill the bandwidth I picked out some things: **************************************************************************** On Jul 17, 10:31am, Pedro A M Vazquez wrote: > Subject: [COMP-CHEM] CCL:G:performance of PPro (fwd) > Hello > We just started to benchmark a PPro200MHz for quantum chemistry > calculations. > While I've not completed all sets of tests I've results for the > Stream benchmark (Memory bandwidth), Bonnie (I/O) and the 4 Gamess > benchmarks. > These results are for an Asustek Motherboard with 64M of RAM, > an Adaptec 2940 SCSI2 adaptor and a NEC 2.1G SCSI2 hard disk running > under FreeBSD2.1.0: > > Stream:(a g94 job running during the benchmark) > > Function Rate (MB/s) RMS time Min time Max time > Assignment: 97.5238 0.1965 0.1641 0.2109 > Scaling : 85.3333 0.1969 0.1875 0.2031 > Summing : 87.7714 0.2813 0.2734 0.2969 > SAXPYing : 90.3529 0.2797 0.2656 0.2891 > > Just for comparision, these are the results for an Alpha Server 1000 4/266 > DEC Unix3.2C: (idle machine) > > Function Rate (MB/s) RMS time Min time Max time > Assignment: 96.0000 0.1801 0.1667 0.1833 > Scaling : 96.0000 0.1836 0.1667 0.2000 > Summing : 96.0000 0.2586 0.2500 0.2833 > SAXPYing : 96.0000 0.2618 0.2500 0.2667 > > Bonnie: > -------Sequential Output-------- ---Sequential Input-- --Random-- > -Per Char- --Block--- -Rewrite-- -Per Char- --Block--- --Seeks--- > Machine MB K/sec %CPU K/sec %CPU K/sec %CPU K/sec %CPU K/sec %CPU /sec %CPU > > 2940/PP200 > 100 3275 56.5 3194 12.8 1424 11.2 4978 80.4 4926 17.8 103.8 4.1 > > Alpha 1000 4/266 DEC RZ28 > 100 4906 95.4 5439 17.4 2550 10.4 4746 82.6 5322 12.6 428.0 10.8 > > GAMESS: > Bench 10 04 13 07 > ============================================= > IBM370 64 74 366 391 > P166 61 78 281 335 > IBM580 59 69 322 381 > > PPro200 43.6 69.3 163.7 254.6 <<<<<< > > IBM590 33 33 147 202 > Alpha1000 4/266 23.3 30.5 126.9 147.0 > > The results for the Pentium166 (64M/RAM,FreeBSD2.1.0,2940/NEC2.1HD) and > for the PPro200 were obtained with GAMESS (22/nov/95) compiled with > GNU Fortran 0.5.18 (slightly faster than f2c/gcc). > > I need to benchmark gaussian yet to have a more representative sampling > but as you can see these are very good results for a cheap computer. > If you opt to buy 2 PPro to run GAMESS in parallel you'll got near > two times the above reported performance. > > Pedro >-- End of excerpt from Pedro A M Vazquez On Jul 17, 3:57pm, Thomas Huber wrote: > > > > Model: Plastocyanin all atom force-field with 3375 water molecules > > > > periodic boundary conditions, with a residue based cutoff (1.2 nm) > > > > resulting in an about 6,000,000 sized pairlist > > > > 100 steps MD > > > > > > > > Machine Wallclock time [s] > > > > > > > > Pentium 90MHz > > > > Plato board linux / f2c&gcc 2791 > > > > linux / g77 3235 > > > > > > > > PentiumPro 150MHz > > > > WinNT / Microsoft Fortran PowerStation 4.0 601 > > > > > > > > HP 735 125MHz 539 > > > > > > > > SGI R8000 75MHz 335 > > > > > > > > Dec alpha 600 266MHz 378 > > > > > > > > Cray C90 117 > > > > > > > > Not too bad!!!!! > > > > > > > > Thomas >-- End of excerpt from Thomas Huber On Jul 17, 9:41am, Joe Durant wrote: > Subject: Re: CCL:G:performance of PPro > Hallo Rockus! > > We have been migrating to Pentiums and Pentium Pros... I put together > a web-page with some of our benchmarks, look at > http://mephisto.ca.sandia.gov/benchmarks.html > I am really happy with my dual P6 box... each processor is roughly the > speed of my R8000, and the whole thing costs about $6K. The dual P6 > boards offer 4 way interleaving on the memory, which I believe > explains the speedup of the dual board over the single processor > board. The loss in performance for things like QCISD is due, I am > told, to the gcc compilers not yet being as good at optimizing matrix > calculations. These same people expect the differences to disappear > as the gnu compilers for the P6 mature. > > I look forward to your summary. > > Joe >-- End of excerpt from Joe Durant ************************************************************************ Best greetings to all of you, Rochus -- ******************************************************************************** Rochus Schmid Technische Universitaet Muenchen Tel. ++49 89 2891 3140 Lehrstuhl f. Anorganische Chemie 1 Fax. ++49 89 2891 3088 Prof. W. A. Herrmann E-mail: Lichtenbergstrasse 4 rochus@felix.anorg.chemie.tu-muenchen.de 85747 Garching ******************************************************************************** From tgm@SSD.intel.com Wed Jul 31 12:17:43 1996 Received: from SSD.intel.com for tgm@SSD.intel.com by www.ccl.net (8.7.5/950822.1) id MAA03941; Wed, 31 Jul 1996 12:10:46 -0400 (EDT) Received: from idaho.SSD.intel.com (idaho.co.intel.com) by SSD.intel.com (4.1/SMI-4.1) id AA26243; Wed, 31 Jul 96 09:10:13 PDT Received: by idaho.SSD.intel.com (4.1/SMI-4.1) id AA04511; Wed, 31 Jul 96 09:10:10 PDT Date: Wed, 31 Jul 96 09:10:10 PDT From: "Timothy G. Mattson" Message-Id: <9607311610.AA04511@idaho.SSD.intel.com> To: CHEMISTRY@www.ccl.net Subject: Web Based ACS abstracts forms >>>> Free software offer for organizers of ACS meetings <<<<< I created a web based system to generate abstracts for ACS meetings. Its not perfect, but it works. If any of you are organizing sessions at ACS meetings and would like to offer your speakers the option of submitting their abstracts over the web, let me know. I will gladly share this software with anyone interested in using it. --Tim ------------------------------------------------------------- Timothy G. Mattson, Ph.D. Computational Scientist Intel Corp | Phone: 503-677-5627 15201 N.W. Greenbrier Parkway | Fax: 503-677-9147 Mail Stop C01-01 | email: tgm@ssd.intel.com Beaverton, OR 97006 ------------------------------------------------------------- From tgm@SSD.intel.com Wed Jul 31 12:31:37 1996 Received: from SSD.intel.com for tgm@SSD.intel.com by www.ccl.net (8.7.5/950822.1) id MAA03850; Wed, 31 Jul 1996 12:03:31 -0400 (EDT) Received: from idaho.SSD.intel.com (idaho.co.intel.com) by SSD.intel.com (4.1/SMI-4.1) id AA25883; Wed, 31 Jul 96 09:02:55 PDT Received: by idaho.SSD.intel.com (4.1/SMI-4.1) id AA04493; Wed, 31 Jul 96 09:02:54 PDT Date: Wed, 31 Jul 96 09:02:54 PDT From: "Timothy G. Mattson" Message-Id: <9607311602.AA04493@idaho.SSD.intel.com> To: CHEMISTRY@www.ccl.net Subject: 2nd CFP: Parallel Comp Chem symposium Computational Chemistry on MPP's, workstation clusters, and other novel computer systems. Spring, 1997 ACS meeting San Fransisco, California 2nd call for papers Organized by: Timothy G. Mattson, Intel Corporation tgm@ssd.intel.com 503-677-5627 Theresa L. Windus, Northwestern University windus@chem.nwu.edu 847-491-3423 The goal of this symposium is to review the practice of computational chemistry on parallel, distributed and other novel computer systems. We are seeking two kinds of papers: 1. Papers about the algorithms and computer science required to take advantage of these computer systems. 2. Papers about the computational chemistry that is possible because of these novel computer systems. We are planning to publish a proceedings for this symposium - most likely as a volume in the ACS Symposium Series. Abstracts are due by October 25. To help with our planning, however, we need to know by early August if you are planning to submit an abstract. Contact either of the organizers if you are interested in submitting a paper. When you are ready to submit your abstracts, you can save yourself the pain of using the old fashioned ACS blue-line forms by using our fancy electronic abstracts system. Check it out at http://comp.chem.nwu.edu From owner-chemistry@ccl.net Wed Jul 31 13:17:43 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id NAA04430; Wed, 31 Jul 1996 13:13:11 -0400 (EDT) Received: from nessie.mcc.ac.uk for mbdtsnm@hpf.ch.man.ac.uk by bedrock.ccl.net (8.7.5/950822.1) id NAA04556; Wed, 31 Jul 1996 13:13:07 -0400 (EDT) Received: from hpf.ch.man.ac.uk (actually mchhpf.ch.man.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Wed, 31 Jul 1996 18:13:01 +0100 From: Nathaniel (noj) Malcolm Message-Id: <27920.9607311710@hpf.ch.man.ac.uk> Subject: bh3 Re To: chemistry@ccl.net Date: Wed, 31 Jul 96 18:10:52 BST Mailer: Elm [revision: 70.85] does anyone know of a reference to the equilibrium experimental bond length for BH3? I have seen papers referencing the pople radom +hehre book but this doesn't seem to contain the data cheers dr noj malcolm p.s. the bond length for BeH2 would also be handy From mcdi3cmw@fs1.ch.umist.ac.uk Wed Jul 31 13:28:37 1996 Received: from ursa.cns.umist.ac.uk for mcdi3cmw@fs1.ch.umist.ac.uk by www.ccl.net (8.7.5/950822.1) id MAA04112; Wed, 31 Jul 1996 12:23:10 -0400 (EDT) Received: from fs1.ch.umist.ac.uk by ursa.cns.umist.ac.uk with SMTP (PP); Wed, 31 Jul 1996 17:22:24 +0100 Received: from UK-AC-UMIST-CH-FS1/SpoolDir by fs1.ch.umist.ac.uk (Mercury 1.21); 31 Jul 96 17:22:23 BST Received: from SpoolDir by UK-AC-UMIST-CH-FS1 (Mercury 1.21); 31 Jul 96 17:22:17 BST From: "C.M.Windsor" Organization: UMIST To: chemistry@www.ccl.net Date: Wed, 31 Jul 1996 17:22:16 BST Subject: RE: Help!: IRC by MOPAC Return-receipt-to: "C.M.Windsor" Priority: normal X-mailer: Pegasus Mail for Windows (v2.32) Message-ID: <31873ED04D1@fs1.ch.umist.ac.uk> Tae-Yun, I am also using molden to visualise IRC outputs and I think you are missing a point on how to use the program. When Molden reads an IRC file it displays the first structure it comes across in the .out file which will be the structure you inputted. If you then want to see the structures resulting from the calculation you use the movie button to run through them all at once, the next button to move through them one at a time, or the Geom. Convergance button to view the P.E. surface stepped along during the IRC and select the structures of interest. These structure will be different to the starting structure if the steps taken along the reaction coordinate are large enough or there are many steps. The Geom. Convergance screen is helpful in checking that your TS does infact connect the products/reactants.If you then want to save a single structure you can view it using one of the methods above and use the Z-matrix facility to write the Z-matrix being viewed to a separate file. I hope that I have been of some help. Carl -------------------------------------------------------------- Brought to you by the letters Q & S and the number 7 -------------------------------------------------------------- From Carl Mark Windsor University of Manchester Institute of Science and Technology. (U.M.I.S.T.) Chemistry Department. -------------------------------------------------------------- From Michael_Wrinn@ccm.jf.intel.com Wed Jul 31 14:17:38 1996 Received: from ormail.intel.com for Michael_Wrinn@ccm.jf.intel.com by www.ccl.net (8.7.5/950822.1) id NAA04746; Wed, 31 Jul 1996 13:53:06 -0400 (EDT) Received: from relay.jf.intel.com (relay.jf.intel.com [134.134.131.6]) by ormail.intel.com (8.7.4/8.7.3) with ESMTP id KAA04996; Wed, 31 Jul 1996 10:52:36 -0700 (PDT) Received: (from ccmgate@localhost) by relay.jf.intel.com (8.7.4/8.7.3) id KAA19429; Wed, 31 Jul 1996 10:52:31 -0700 (PDT) Received: by ccm.jf.intel.com (ccmgate 3.2 #6) Wed, 31 Jul 96 10:52:29 PDT Date: Wed, 31 Jul 96 10:48:00 PDT From: Michael Wrinn Message-ID: To: rochus@felix.anorg.chemie.tu-muenchen.de cc: Bruce_Greer@ccm.fm.intel.com, CHEMISTRY@www.ccl.net Subject: PPro benchmarks and math libraries Greetings, Rochus Schmid, It was interesting to read your CCL post today summarizing PPro results for chemistry - particularly the GAMESS results from Pedro Vazquez, since we'd run some of those same tests here. A comparison: GAMESS: Bench 10 04 13 ============================== PPro200 43.6 69.3 163.7 GNU Fortran (reported by Vazquez) PPro200 22.1 36.3 134.0 MS Fortran, Intel math libraries >From this small sample, it seems the choice of compiler and math kernels can be significant. I agree with you, though; there is little real data as yet. The Intel "Math Kernel Library" (BLAS and FFT) is available without charge; contact bruce_s_greer@ccm.jf.intel.com if interested. (We'll have this on a web page Real Soon Now.) regards, Michael Wrinn Workstation Technology Lab Intel Corporation michael_wrinn@ccm.jf.intel.com From schrecke@zinc.chem.ucalgary.ca Wed Jul 31 14:29:35 1996 Received: from zinc.chem.ucalgary.ca for schrecke@zinc.chem.ucalgary.ca by www.ccl.net (8.7.5/950822.1) id OAA04898; Wed, 31 Jul 1996 14:10:17 -0400 (EDT) From: Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA14500; Wed, 31 Jul 1996 11:52:43 -0600 Message-Id: <9607311752.AA14500@zinc.chem.ucalgary.ca> Subject: Summary: g-tensor (EPR) To: chemistry@www.ccl.net Date: Wed, 31 Jul 1996 11:52:42 -0600 (MDT) Reply-To: schrecke@zinc.chem.ucalgary.ca (Georg Schreckenbach) Organization: Department of Chemistry, University of Calgary X-Mailer: ELM [version 2.4 PL23] Content-Type: text Hi everybody, last week, a posted a question about literature on the EPR g-tensor. Here is my summary. Thank you very much for all the responses! If you have any other comments, please let me know. Yours, Georg This was my question: ------------------------------------------------------------------------------- I am looking for references to calculations of the EPR (or ESR, if you wish) g-tensor. I know that semi-empirical calculations of this property have been around for a while, and I know some examples (e.g., in the textbook on EPR by Abragam and Bleaney: Electron paramagnetic resonance of transition ions, A. Abragam and B. Bleaney. - Oxford : Clarendon Press, 1970.) I would like to see a review paper on such calculations, if there is any. Also interesting would be the original references of such implementations. Further, I know of some ab initio calculations of the g-tensor, but not very many (e.g., G. Lushington et al., Zeitschrift fur Physik. D, 1996 v 36, p. 301 IJQC, 1995 v 55, p. 377). A few more calculations are cited in G. Lushington's thesis, most of them pre-1980. Are there other references, in particular newer ones? ------------------------------------------------------------------------------- =============================================================================== Here are the responses: =============================================================================== From: Henry Chermette Look at Baerends' or Malkin & Salahub's groups recent works: JPC (1995) 99, 13094 JPC (1995) 100, 5066 and ref therein. ------------------------------------------------------------------------------- From: MARYJO@neu.edu Hello Georg. Here is a reference: J. Ko, L-T Zhang and M.J. Ondrechen, JACS 108, 1712-1713 (1986). Mary j.o. ------------------------------------------------------------------------------- From: kenneth.ruud@kjemi.uio.no Hi, Georg! I don't know of any review article on ESR g tensors either. Just like you, I have an old book as my reference. Anyway, a very recent implementation (complete at the ROHF level) is: @ARTICLE{ghlfgtca93, AUTHOR = {G.H.Lushington and F.Grein}, KEY = {Complete to second-order ab initio calculations of electronic g-tensors}, JOURNAL = tca , VOLUME = 93 , YEAR = 1996 , PAGES = 259 } tca being Theor.Chem.Acta. They only give four references to previous ab initio calculation, of which two are from the beginning of the 70's. Best regards, Kenneth _______________________________________________________________________________ Kenneth Ruud, Ph.d.-student in Chemical Physics at the Department of Chemistry, University of Oslo, Norway. E-mail: kenneth.ruud@kjemi.uio.no I don't know what the computer language of the year 2000 will look like, but I know it will be called FORTRAN. _______________________________________________________________________________ From: phch@srv-m.mpei.ac.ru (Chemical Physics Institute) Dear Georg, as to semiempirical calculations of the g-tensor, you may have a look for papers of prof. Zhidomirov from Novosibirsk. Though, I am afraid, these are rather old already. However, he is one of the best experts in this field, so that you may contact him for this matter. If you need his address, I can try to find it somewhere. ================================================================ Prof. Alexander A. Bagatur'yants Phone: (007)-(095)-9362588 Photochemistry Department Fax: (007)-(095)-9361255 Institute of Chemical Physics (007)-(095)-4335325 Russian Academy of Science E-mail: sasha@ioc.ac.ru ul. Kosygina 4, Moscow phch@srv-m.mpei.ac.ru 117977 RUSSIA sasha@mx.icp.rssi.ru ================================================================= ------------------------------------------------------------------------------- From: cory@bohr.chem.mun.ca (Cory C. Pye) Dear Dr. Schreckenbach, I carried out a quick computer Current Contents search (1992-present) to see if I could find anything. words or phrase ==>AB INITIO AND G-TENSOR 1) 9-SUBSTITUTED TRIPTYCENE AS A PROBE FOR THE /RAMAKRISHNAN G JOURNAL OF PHYSICAL CHEMISTRY JUN 27 96 v.100 is.26 pp.10861-10868 2) CLUSTER MODEL OF O-2(-) ADSORPTION ON REGULAR /PACCHIONI G CHEMICAL PHYSICS LETTERS JUN 7 96 v.255 is.1-3 pp.58-64 3) COMPLETE TO 2ND-ORDER AB-INITIO LEVEL /LUSHINGTON GH THEORETICA CHIMICA ACTA MAY 96 v.93 is.5 pp.259-267 4) AB-INITIO STUDY OF MOLECULAR G-TENSORS /LUSHINGTON GH INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY SEP 5 95 v.55 is.5 pp.37 5) THEORETICAL-STUDY ON THE LARGE ANISOTROPY OF /TACHIKAWA H JOURNAL OF PHYSICAL CHEMISTRY JUL 13 95 v.99 is.28 pp.11046-11050 6) MAGNETIC-PROPERTIES OF SULFUR-CONTAINING /KLESING A JOURNAL OF MOLECULAR STRUCTURE JUN 20 95 v.352 pp.357-369 7) MODELS FOR THE MOLYBDENUM(VI/V) CENTERS OF /PENG G INORGANIC CHEMISTRY JUN 22 94 v.33 is.13 pp.2857-2864 I hope that these help you get started. Please give my regards to Dr. Ziegler. -Cory Pye ************* ***************** ! Cory C. Pye *** ** ** ** ! Graduate Student and Unpaid Sys Admin ** * **** ! Theoretical and Computational Chemistry ** * * ! cory@bohr.chem.mun.ca ** * * ! http://www.ucs.mun.ca/~cory/index.html *** * * ** ! ***************** ! Les Hartree-Focks ************* ! (Apologies to Montreal Canadien Fans) ------------------------------------------------------------------------------- From: jgano@UOFT02.UTOLEDO.EDU (Jim Gano) Semiempirical methods do a very poor job here except when quartet annihilation is used or when you have a planar pi radical. DFT methods are very promising for larger systems. See for example: (1) Malkin, V. G.; Malkina, O. L.; Eriksson, L. A.; Salahub, D. R. In Theoretical and Computational Chemistry; J. M. Seminario and P. Politzer, Ed.; Elsevier: Amsterdam, 1995; Vol. 2. James E. Gano, Director Instrumentation Center in Arts and Sciences Bowman-Oddy Laboratories University of Toledo Toledo, Ohio 43606 Instrumentation Center : http://www.icenter.utoledo.edu Department of Chemistry: http://www.chem.utoledo.edu 419-530-7847 (419-530-2104) 419-530-4033 (FAX) ------------------------------------------------------------------------------- [Comment from G.S.] To my knowledge, there is no g-tensor calculation in the cited paper. Malkin et al. did the ESR hyperfine tensor, among various other applications. ------------------------------------------------------------------------------- From: case@scripps.edu (David Case) Hi Georg: I don't know if Lou Noodleman answered your letter or not. We have done various DFT g-tensor calculations, although most of our work is still in the process of being written up. I'm mainly writing to let you know that we have put together a program to carry out such computations >from ADF wavefunctions (pre-version 2). Let me know if you think this might be of interest to you. ...best regards...dave case ================================================================== David A. Case | internet: case@scripps.edu Dept. of Molecular Biology, MB1 | bitnet: case%scripps.edu@sdsc The Scripps Research Institute | fax: 619-554-3789 10666 N. Torrey Pines Rd. | phone: 619-554-9768 La Jolla CA 92037 USA | WWW: http://scripps.edu/case ================================================================== >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> End of summary <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< -- ============================================================================== Georg Schreckenbach Tel: (Canada)-403-220 8204 Department of Chemistry FAX: (Canada)-403-289 9488 University of Calgary Email: schrecke@zinc.chem.ucalgary.ca 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4 ============================================================================== From owner-chemistry@ccl.net Wed Jul 31 19:17:39 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id SAA07645; Wed, 31 Jul 1996 18:39:45 -0400 (EDT) Received: from fozzie.chem.wisc.edu for ni@fozzie.chem.wisc.edu by bedrock.ccl.net (8.7.5/950822.1) id SAA12108; Wed, 31 Jul 1996 18:39:45 -0400 (EDT) Received: by fozzie.chem.wisc.edu; id AA26734; 5.57/42; Wed, 31 Jul 96 17:39:45 -0500 Date: Wed, 31 Jul 96 17:39:45 -0500 From: Haihong Ni Message-Id: <9607312239.AA26734@fozzie.chem.wisc.edu> To: chemistry@ccl.net Subject: Ewald summation method Cc: ni@fozzie.chem.wisc.edu Dear Netters, I am doing some simulations with Ewald Summation method. I tried to calculate the total electrostatic energy of the 1D system . I found that there are some derivations of calculating the total electrostatic energy for 3D system. Does anybody know if there are any equations for 1D case? Or how to derive it( especially for the self-term energy)? Thanks in advance -----Haihong Ni ni@fozzie.chem.wisc.edu