From h8714031@hkuxa.hku.hk Sat Apr 16 00:28:50 1994 Received: from hkuxb.hku.hk for h8714031@hkuxa.hku.hk by www.ccl.net (8.6.4/930601.1506) id XAA29238; Fri, 15 Apr 1994 23:35:07 -0400 Received: by hkuxb.hku.hk (5.57/Ultrix3.0-C) id AA10227; Sat, 16 Apr 94 11:38:33 +0800 From: h8714031@hkuxa.hku.hk (Mok Kam Wah) Message-Id: <9404160338.AA10227@hkuxb.hku.hk> Subject: Question on CASSCF To: chemistry@ccl.net (Computational Chemistry) Date: Sat, 16 Apr 94 11:38:33 WST X-Mailer: ELM [version 2.3 PL0] Dear Netters, I have tried some CASSCF calculation on diatomics system. The system contain a open shell and hence I use the RHF function of the corresponding one positive charged species as initial guess and proceed to CASSCF calculation. But I find that when I let the CASSCF converged to the first excited state, it even below the corresponding ground state. What is the problem make such strange behaviour? Thank you very much for any suggestion! K.W. -- K.W.Mok E-Mail: h8714031@hkuxa.hku.hk Tel:(852)-859-8909 Dept. of Chem., University of Hong Kong. FAX:(852)-857-1586 From ipcakc@vigyan.iisc.ernet.in Sat Apr 16 04:28:50 1994 Received: from relay1.UU.NET for ipcakc@vigyan.iisc.ernet.in by www.ccl.net (8.6.4/930601.1506) id DAA00475; Sat, 16 Apr 1994 03:34:58 -0400 From: Received: from iisc.ernet.in (via iisc.iisc.ernet.in) by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAwlvq28655; Sat, 16 Apr 94 03:34:54 -0400 Received: by iisc.ernet.in (ERNET-IISc/AT&T UNIX SYS V.3.2) id AA05539; Sat, 16 Apr 94 12:50:25 EDT Received: by vigyan.iisc.ernet.in (smail2.3) id AA05617; 16 Apr 94 10:30:48 EST (Sat) To: CHEMISTRY@ccl.net Subject: transition state optimization Date: 16 Apr 94 10:30:48 EST (Sat) Message-Id: <9404161030.AA05617@vigyan.iisc.ernet.in> Dear Netters, Is there any possibility for the optimization of transition states with ROHF option at the MP2 level in Gaussian92 package? If so, please mail to this address ipcakc@ipc.iisc.ernet.in Thanks in advance, V. Sreedhara Rao, Dept. of Inorg.& Phys. Chem., Indian Institute of Science, Bangalore - 560 012 - India. From av@ocirs4.unizh.ch Sat Apr 16 06:28:52 1994 Received: from ocirs4.unizh.ch for av@ocirs4.unizh.ch by www.ccl.net (8.6.4/930601.1506) id FAA01001; Sat, 16 Apr 1994 05:41:11 -0400 Received: by ocirs4.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA16041; Sat, 16 Apr 1994 10:36:41 +0100 Date: Sat, 16 Apr 1994 10:36:41 +0100 From: av@ocirs4.unizh.ch (Alexander Voityuk) Message-Id: <9404160936.AA16041@ocirs4.unizh.ch> To: chemistry@ccl.net Subject: MNDO/d references < I have not heard of MNDO/d. Message-Id: <199404161825.OAA02771@www.ccl.net> Date: Sat, 16 Apr 94 13:26 CDT Subject: becke3lyp To: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" Dear Netters, I was wondering if anyone knew of a reference for the Becke3LYP method used in density functional theory for Gaussian 92. I have been unable to find a ref. for this specific method. Thanks and Best Regard, Scott E Boesch Department of Chemistry & Biochemistry University of Oklahoma Norman, Oklahoma 73019 From janekr@gibbs.sfsu.edu Sat Apr 16 14:39:58 1994 Received: from gibbs.sfsu.edu for janekr@gibbs.sfsu.edu by www.ccl.net (8.6.4/930601.1506) id OAA02682; Sat, 16 Apr 1994 14:10:28 -0400 Received: by gibbs.sfsu.edu (4.1/SMI-4.0.1) id AA01794; Sat, 16 Apr 94 11:13:36 PDT Date: Sat, 16 Apr 94 11:13:36 PDT From: janekr@gibbs.SFSU.EDU (Richard Janek) Message-Id: <9404161813.AA01794@gibbs.sfsu.edu> To: CHEMISTRY@ccl.net Subject: Best Textbook for Q.M. Course ? Cc: aragons@esmeralda.SFSU.EDU I would like to post a question on behalf of my professor, Sergio Aragon. What textbook would be appropriate for a first graduate course in Valency and Spectroscopy? We traditionally cover basic Q.M. at the level of P.W. Atkins' "Molecular Quantum Mechanics". The course is expected to cover theory, computational (ab initio and semiemprical programs including molecular mechanics) as well as molecular spectroscopy. Most books (including Atkins) treat some of the above topics well but never ALL at a rigorous level. Thanks, Richard Janek Department of Chemistry and Biochemistry San Francisco State University From mrigank@imtech.ernet.in Sat Apr 16 16:28:58 1994 Received: from relay1.UU.NET for mrigank@imtech.ernet.in by www.ccl.net (8.6.4/930601.1506) id PAA03350; Sat, 16 Apr 1994 15:55:16 -0400 Received: from uucp4.uu.net by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAwlxn00583; Sat, 16 Apr 94 15:55:14 -0400 Received: from sangam.UUCP by uucp4.uu.net with UUCP/RMAIL ; Sat, 16 Apr 1994 15:55:16 -0400 Received: (from uucp@localhost) by sangam.ncst.ernet.in (8.6.8.1/8.6.6) with UUCP id BAA26239 for chemistry@ccl.net; Sun, 17 Apr 1994 01:14:22 +0530 Received: from imtech.UUCP by ern.doe.ernet.in (4.1/SMI-4.1-MHS-7.0) id AA02441; Sun, 17 Apr 94 01:13:00+0530 Message-Id: <9404161943.AA02441@ern.doe.ernet.in> Received: by imtech.ernet.in (DECUS UUCP w/Smail); Fri, 15 Apr 94 12:13:59 +0530 Date: Fri, 15 Apr 94 12:13:59 +0530 From: "Dr. Mrigank" To: chemistry@ccl.net Subject: Alpha configurations, some doubts X-Vms-Mail-To: CHEM Hi I have posted this in usenet group vmsnet.alpha bur with no response. can someone there help me. We are getting a configuration like follows very soon. DEC 3000/600 2.10GB disk, 64 MB RAM OSF/1 1No DEC 3000/300LX 535mb disk, 32 MB RAM OSF/1 3No DEC 3000/300LX 535mb disk, 32 MB RAM OpenVMS 4No We already have an MicroVax II and a few PCs[DOS]. We plan to put digital machines on ethernet LAN with 600 main serevr. I have follwoing questions. o Is it possible to boot 300LX[OSF] from main server? That is w.o. putting the OS on each disk? o What are the PD software avialable for making a farms envirinment and making the farms a PVM? What are the sources of those? o How much resource sharing can be done between OSF and VMS machines? o Is it possible to use ZLX-M1 board in main machine from any other machine? Thanks in advance. Mrigank -- Dr. Mrigank \/Phone +91 172 45004 x216 Institute of Microbial Technology /\Email: mrigank@imtech.ernet.in P O Box 1304, Sector 39A \/UUCP:...!uunet!sangam!vikram!imtech!mrigank Chandigarh 160 014 India. /\Fax +91 172 40985 ==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+ -- When I feed the poor, they call me saint. When I ask why the poors do not have food, they call me communist - Archbishop Camaran From mrigank@imtech.ernet.in Sat Apr 16 16:37:28 1994 Received: from relay1.UU.NET for mrigank@imtech.ernet.in by www.ccl.net (8.6.4/930601.1506) id PAA03355; Sat, 16 Apr 1994 15:55:26 -0400 Received: from uucp4.uu.net by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAwlxn00595; Sat, 16 Apr 94 15:55:18 -0400 Received: from sangam.UUCP by uucp4.uu.net with UUCP/RMAIL ; Sat, 16 Apr 1994 15:55:20 -0400 Received: (from uucp@localhost) by sangam.ncst.ernet.in (8.6.8.1/8.6.6) with UUCP id BAA26279 for chemistry@ccl.net; Sun, 17 Apr 1994 01:14:43 +0530 Received: from imtech.UUCP by ern.doe.ernet.in (4.1/SMI-4.1-MHS-7.0) id AA02512; Sun, 17 Apr 94 01:13:20+0530 Message-Id: <9404161943.AA02512@ern.doe.ernet.in> Received: by imtech.ernet.in (DECUS UUCP w/Smail); Fri, 15 Apr 94 12:26:13 +0530 Date: Fri, 15 Apr 94 12:26:13 +0530 From: "Dr. Mrigank" To: chemistry@ccl.net Subject: DEC Alpha configuration, some questions ? X-Vms-Mail-To: CHEM,WATER,WATOC Hi I have posted the following to vmsnet.alpha USENET group but without any response. So i am posting it here. any help ? We are getting a configuration like follows very soon. DEC 3000/600 2GB disk, 64 MB RAM OSF/1 1No DEC 3000/300LX 535mb disk, 32 MB RAM OSF/1 3No DEC 3000/300LX 535mb disk, 32 MB RAM OpenVMS 4No We already have an MicroVax II and a few PCs[DOS]. We plan to put digital machines on ethernet LAN with 600 main serevr. I have follwoing questions. o Is it possible to boot 300LX[osf] from main server? That is w.o. putting the OS on each disk? o What are the PD software avialable for making a farms envirinment and making the farms a PVM? What are the sources of those? o How much resource sharing can be done between OSF and VMS machines? o Is it possible to use ZLX-M1 board in main machine from any other machine? Thanks in advance. Mrigank -- Dr. Mrigank \/Phone +91 172 45004 x216 Institute of Microbial Technology /\Email: mrigank@imtech.ernet.in P O Box 1304, Sector 39A \/UUCP:...!uunet!sangam!vikram!imtech!mrigank Chandigarh 160 014 India. /\Fax +91 172 40985 ==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+ -- When I feed the poor, they call me saint. When I ask why the poors do not have food, they call me communist - Archbishop Camaran