From chemistry-request@server.ccl.net Sun Oct 6 12:29:05 2002 Received: from yangtze.hku.hk (IDENT:root@[147.8.148.244]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g96GT3u05421 for ; Sun, 6 Oct 2002 12:29:03 -0400 Received: from localhost (andy@localhost) by yangtze.hku.hk (8.11.6/8.9.3) with ESMTP id g96GcJc25257 for ; Mon, 7 Oct 2002 00:38:19 +0800 Date: Mon, 7 Oct 2002 00:38:19 +0800 (HKT) From: Ng Man Fai To: CHEMISTRY@ccl.net Subject: Solvent in TDHF equation Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, does anyone know that any reference can be found for calculating the SCRF solvent effect in TDHF formalism, rather than in CI? Thanks a lot. Best regards, Andy From chemistry-request@server.ccl.net Sat Oct 5 13:37:31 2002 Received: from web12301.mail.yahoo.com ([216.136.173.99]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g95HbVu01005 for ; Sat, 5 Oct 2002 13:37:31 -0400 Message-ID: <20021005173730.3293.qmail@web12301.mail.yahoo.com> Received: from [202.141.69.40] by web12301.mail.yahoo.com via HTTP; Sat, 05 Oct 2002 10:37:30 PDT Date: Sat, 5 Oct 2002 10:37:30 -0700 (PDT) From: Anirban Subject: CCL:power spectra of sin(2*pi*f*t) To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii hi ! Does somebody have a code to generate power spectra of the simple function sin(2*pi*f*t) or can somebody suggest how to procede. I would also like to know how to carry out FFT of the function. anirban __________________________________________________ Do you Yahoo!? Faith Hill - Exclusive Performances, Videos & More http://faith.yahoo.com From chemistry-request@server.ccl.net Sun Oct 6 10:41:23 2002 Received: from mx1.ustc.edu.cn ([218.22.21.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g96EfIu03824 for ; Sun, 6 Oct 2002 10:41:22 -0400 Received: from James ([202.38.66.112]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with ESMTP id WAA03967; Sun, 6 Oct 2002 22:32:50 +0800 Message-Id: <200210061432.WAA03967@mx1.ustc.edu.cn> From: "Zhen Xie" To: "chemistry@ccl.net , "chemistry@ccl.net , "chemistry@ccl.net" Subject: Searching for the TS X-mailer: Foxmail 4.2 [cn] Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="=====000_Dragon001672505573_=====" Date: Sun, 6 Oct 2002 22:36:1 +0800 This is a multi-part message in MIME format. --=====000_Dragon001672505573_===== Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Dear CCLer, I am a greenhorn on searching the trisitation state of a specific reaction. The following is the input file and error report when I try to run Gaussian98A.11 to locate the trasition state of a reaction. I have modified the input file many time,but the error always occoured as following. Can some experienced one give me some instruction ? #############head of the input file ############################################ %chk=nts1-1 %mem=16MW #p hf/6-31g opt=qst2 test .. the molecular specification .. ########################The Error report######################################## Leave Link 601 at Thu Oct 3 11:28:14 2002, MaxMem= 16777216 cpu: 0.4 (Enter /usr/g98/l9999.exe) THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Error termination request processed by link 9999. Error termination via Lnk1e in /usr/g98/l9999.exe. Job cpu time: 0 days 8 hours 55 minutes 1.4 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 5 Scr= 1 ================================================================================== Best Regards Zhen Xie zxie3@mail.ustc.edu.cn 2002-10-06 --=====000_Dragon001672505573_===== Content-Type: image/gif; name="LittleBoy.GIF" Content-Transfer-Encoding: base64 Content-Disposition: FoxmailIcon; filename="LittleBoy.GIF" R0lGODlhIAAgANQAAGCXzwCAgGBnYP/IkPzJmpFjPBsNA2Q8HxQDACIGAk4HADYDAA0AAP///wAA ANPT05KSkm5ubmVlZUZGRiUlJRgYGBEREQ8PDwcHBwMDAwAAAAAAAAAAAAAAAAAAAAAAACH/C05F VFNDQVBFMi4wAwEAAAAh/sJodHRwOi8vd3d3LnJ0bHNvZnQuY29tL2FuaW1hZ2ljLwoKQ3JlYXRl ZCB3aXRoIEFuaW1hZ2ljIEdJRiBWIDEuMjJhCmJ5IFJpZ2h0IHRvIExlZnQgU29mdHdhcmUgSW5j LgoKVG8gc3VwcHJlc3MgdGhpcyBtZXNzYWdlIGluIHRoZSByZWdpc3RlcmVkIHZlcnNpb24KdW5j aGVjayAiT3B0aW9ucyB8IEFuaW1hZ2ljIGNvbW1lbnQgZnJhbWUiCgAh+QQJGQABACwAAAAAIAAg AAAF1mAgjmRpnmiqrqrjvjCLugNsO3LpDPz91rgcggf07XqyYa/nI9ZWytqy6HQGT1HrtEq8mhjc 45b7NImB5DTSrP6py6UoLfweLEwGpuBcJ95LYEANYm5vfyQOeQ4Ng12LfFyHIw5gi41AApdqkiIO CUxdjJppnAGBYYyQBQUERAoleW2QRAWuJFmOfbW1rySnfVy7A70jsV3ARAc8xCO/RXNkC8rDWGGz ZAgpzsgD2Srbfd4rCZ/ALjki5OXWXjKWoz2D6AEvooM2ojEtAADvqfz+BgE0EQIAIfkECRkAAQAs AAAAACAAIAAABc5gII5kaZ5oqq6q474wi7oDbDty6Qz8/da4HIIH9O16smGv5yPWVsrasuh0Bk9R 67RKvJoY3OOW+zSJgeQ00qz+qculKC38HixMhum5TryXwFKBVHV+JA55R2KJhGZgMFt7XIUjDglM XZhvkyKAYW5OBQUERAoleW2RRAWkJFldqVWrq6UknXxcsgO0I6eZtwMHPLsjtkVzZAvBulievwgp xb8DzyrRfNQrCZa3Ljki2tueXjIODeaR5eMrL+bnNu0xLQAA5e0NDvP18PkmIQAh+QQJGQABACwA AAAAIAAgAAAF02AgjmRpnmiqrqrjvjCLug9sO3LpPPz91rgchgf07XqyYa/nI9ZWytqy6HQGT1Hr tEq8mjLc45b7NImB5DTSrP6py6UoLfx+VEwWpuRcJ95LYEANYm5vfyQOeQ4Ng12LfFyHIw5gi41A EpdqkiIOF0xdjJppnAGBYYyQERFOFCV5bZBErDyuI1mOfaystiOnfVy7D70isF3ARBO1X1U2m8rD WGGyZBgpv8g81irYwNsrF5/ALjki4eLTXjKWoz2D5QEvooM2ojEtEBDsqfn7g/0mQgAAOw== --=====000_Dragon001672505573_=====-- From chemistry-request@server.ccl.net Sat Oct 5 00:20:13 2002 Received: from atc.atccu.chula.ac.th (IDENT:root@[192.207.64.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g954K8T32690 for ; Sat, 5 Oct 2002 00:20:10 -0400 Received: from localhost (koonwadee@localhost) by atc.atccu.chula.ac.th (8.9.3/8.9.3) with ESMTP id LAA10864 for ; Sat, 5 Oct 2002 11:26:02 +0700 Date: Sat, 5 Oct 2002 11:26:02 +0700 (ICT) From: To: CHEMISTRY@ccl.net Subject: I want to know " Calculation Internal Energy of Small Molecule in AutoDock2.4 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear, an expert AutoDock2.4 I want to know " Calculation Internal Energy of Small Molecule" in AutoDock2.4. Could someone experienced in used AutoDock2.4 help me with the explain. It's obtained from equation? Please help me express, I would like to know very much. I'm graduate student in Department of Chemistry, Faculty of Science,Chulalongkorn University, Patumwan, Bangkok, 10330, Thailand E-mail address : koonwadee@atc.atccu.chula.ac.th I thank you for to go in advance for answers of me. Your sincerely, Miss koonwadee ratanasak From chemistry-request@server.ccl.net Sun Oct 6 23:25:06 2002 Received: from web21304.mail.yahoo.com ([216.136.129.190]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g973P6u25887 for ; Sun, 6 Oct 2002 23:25:06 -0400 Message-ID: <20021007032501.70019.qmail@web21304.mail.yahoo.com> Received: from [61.177.115.1] by web21304.mail.yahoo.com via HTTP; Sun, 06 Oct 2002 20:25:01 PDT Date: Sun, 6 Oct 2002 20:25:01 -0700 (PDT) From: Yi Gao Subject: question on gamess To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Sir or Madam, I'm a beginner for the gamess program. I meet a problem when the program is working on the 2-electron integrals. If you know how to deal with, please help me. Thank you in advance. Yi Gao The input of this exam is: $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 MAXIT=200 $END $SYSTEM TIMLIM=3000 MWORDS=200 $END $DFT DFTTYP=B3LYP $END $STATPT OPTTOL=1.0E-5 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $GUESS GUESS=HUCKEL $END $DATA 4tp...1-A-1 state...RB3LYP/6-31G* Cs Below is the internal coord. The results is: 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 16 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 66156 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 36007 INTEGRALS, T= 0.28 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2364 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 9259 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC = 6298 II,JST,KST,LST = 9 1 1 1 NREC = 4 INTLOC = 7025 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =14992 II,JST,KST,LST = 11 1 1 1 NREC = 7 INTLOC =10065 II,JST,KST,LST = 12 1 1 1 NREC = 11 INTLOC = 6011 II,JST,KST,LST = 13 1 1 1 NREC = 19 INTLOC = 3897 II,JST,KST,LST = 14 1 1 1 NREC = 20 INTLOC =12994 II,JST,KST,LST = 15 1 1 1 NREC = 28 INTLOC =13112 II,JST,KST,LST = 16 1 1 1 NREC = 39 INTLOC = 977 II,JST,KST,LST = 17 1 1 1 NREC = 58 INTLOC = 7133 II,JST,KST,LST = 18 1 1 1 NREC = 61 INTLOC = 7679 II,JST,KST,LST = 19 1 1 1 NREC = 77 INTLOC =13042 II,JST,KST,LST = 20 1 1 1 NREC = 99 INTLOC = 2759 II,JST,KST,LST = 21 1 1 1 NREC = 124 INTLOC = 9024 II,JST,KST,LST = 22 1 1 1 NREC = 169 INTLOC =12514 II,JST,KST,LST = 23 1 1 1 NREC = 178 INTLOC = 1070 II,JST,KST,LST = 24 1 1 1 NREC = 187 INTLOC =11606 II,JST,KST,LST = 25 1 1 1 NREC = 196 INTLOC =10797 II,JST,KST,LST = 26 1 1 1 NREC = 207 INTLOC = 3343 II,JST,KST,LST = 27 1 1 1 NREC = 217 INTLOC = 1436 II,JST,KST,LST = 28 1 1 1 NREC = 228 INTLOC = 6943 II,JST,KST,LST = 29 1 1 1 NREC = 235 INTLOC = 103 II,JST,KST,LST = 30 1 1 1 NREC = 276 INTLOC = 5651 II,JST,KST,LST = 31 1 1 1 NREC = 330 INTLOC = 5505 II,JST,KST,LST = 32 1 1 1 NREC = 404 INTLOC = 9810 II,JST,KST,LST = 33 1 1 1 NREC = 412 INTLOC = 4709 II,JST,KST,LST = 34 1 1 1 NREC = 459 INTLOC =11376 II,JST,KST,LST = 35 1 1 1 NREC = 537 INTLOC = 5390 II,JST,KST,LST = 36 1 1 1 NREC = 621 INTLOC = 5137 II,JST,KST,LST = 37 1 1 1 NREC = 629 INTLOC = 2576 II,JST,KST,LST = 38 1 1 1 NREC = 678 INTLOC = 3626 II,JST,KST,LST = 39 1 1 1 NREC = 769 INTLOC = 6102 II,JST,KST,LST = 40 1 1 1 NREC = 856 INTLOC = 1074 II,JST,KST,LST = 41 1 1 1 NREC = 867 INTLOC = 4183 II,JST,KST,LST = 42 1 1 1 NREC = 932 INTLOC = 9611 II,JST,KST,LST = 43 1 1 1 NREC = 1046 INTLOC =12367 II,JST,KST,LST = 44 1 1 1 NREC = 1159 INTLOC =12025 II,JST,KST,LST = 45 1 1 1 NREC = 1175 INTLOC =12311 II,JST,KST,LST = 46 1 1 1 NREC = 1265 INTLOC =14452 II,JST,KST,LST = 47 1 1 1 NREC = 1417 INTLOC = 1139 II,JST,KST,LST = 48 1 1 1 NREC = 1620 INTLOC =13248 II,JST,KST,LST = 49 1 1 1 NREC = 1864 INTLOC = 991 II,JST,KST,LST = 50 1 1 1 NREC = 1905 INTLOC =11394 II,JST,KST,LST = 51 1 1 1 NREC = 1969 INTLOC = 1157 II,JST,KST,LST = 52 1 1 1 NREC = 1999 INTLOC = 4400 II,JST,KST,LST = 53 1 1 1 NREC = 2049 INTLOC = 4090 II,JST,KST,LST = 54 1 1 1 NREC = 2067 INTLOC = 698 II,JST,KST,LST = 55 1 1 1 NREC = 2185 INTLOC = 6254 II,JST,KST,LST = 56 1 1 1 NREC = 2373 INTLOC = 6857 II,JST,KST,LST = 57 1 1 1 NREC = 2564 INTLOC = 9669 II,JST,KST,LST = 58 1 1 1 NREC = 2581 INTLOC =14558 II,JST,KST,LST = 59 1 1 1 NREC = 2693 INTLOC = 6478 II,JST,KST,LST = 60 1 1 1 NREC = 2897 INTLOC = 522 PWRT: NODE 0 ENCOUNTERED I/O ERROR WRITING UNIT 8 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Nov 19 11:13:31 2001 905292 WORDS OF DYNAMIC MEMORY USED STEP CPU TIME = 88.50 TOTAL CPU TIME = 108.5 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 123.0 SECONDS, CPU UTILIZATION IS 88.18% *** ERROR TERMINATION *** IN COMPUTE PROCESS 0 STOP IN ABRT statement executed DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)= 0 MWORDS. FIRST DATA SERVER'S MAXIMUM MEMORY= 0 WORDS, CPU= 0.0 SECONDS. IF YOU WANT A CORE FILE, SET COREFL=.TRUE. IN $SYSTEM. ddikick: Trapped SIGCHLD: Unexpected termination of a child process. ddikick: A signal has been sent to interrupt all child processes. ddikick: terminated abnormally. unset echo ----- accounting info ----- Mon Nov 19 11:13:35 PST 2001 Files used on the master node o3000 were: -rw-r--r-- 1 gy user 5614 Nov 19 11:11 /app/gy/scr/exam01.F05 -rw-r--r-- 1 gy user 698351616 Nov 19 11:13 /app/gy/scr/exam01.F08 -rw-r--r-- 1 gy user 5164104 Nov 19 11:13 /app/gy/scr/exam01.F10 -rw-r--r-- 1 gy user 8403 Nov 19 11:11 /app/gy/scr/exam01.dat 104.9u 3.8s 2:08 84% 0+0k 0+390io 0pf+0w __________________________________________________ Do you Yahoo!? Faith Hill - Exclusive Performances, Videos & More http://faith.yahoo.com