From sschulz@chemie.fu-berlin.de Thu Jan 25 07:37:03 1996 Received: from weasel.chemie.fu-berlin.de for sschulz@chemie.fu-berlin.de by www.ccl.net (8.6.10/950822.1) id HAA24696; Thu, 25 Jan 1996 07:27:30 -0500 Received: by weasel.chemie.fu-berlin.de (1.37.109.16/16.2) id AA153342844; Thu, 25 Jan 1996 13:27:24 +0100 Date: Thu, 25 Jan 1996 13:27:24 +0100 (MEZ) From: Stefan Schulz To: chemistry@www.ccl.net Subject: dipole moment vector in MOLPRO94 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers ! I have a question concerning the direction of the dipole moment vector of CASSCF excited states computed by MOLPRO94. The situation is the following: I have a molecule in C3v symmetry: ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 NA 11.00 0.000000000 0.000000000 -2.555725461 2 N 7.00 0.000000000 0.000000000 3.344274539 3 H 1.00 -0.909712280 -1.575667890 3.944274539 4 H 1.00 -0.909712280 1.575667890 3.944274539 5 H 1.00 1.819424561 0.000000000 3.944274539 Due to the fact that MOLPRO94 can only handle abelian groups I am forced to do my calculations using Cs symmetry. Nevertheless the full point group of the molecule is still C3v and by what I have learned about symmetry the dipole moment vector should in this case point along the molecular (z) axis. Since the dipole moment vector is a physical observable as such it can not depend on the point group used for your calculations but must only depend on the actual point group of the molecule. As it turns out, some of the excited CASSCF states show a dipole moment vector in the (x,z) plane with a component x different from 0 ! For example the fifth state in A' symmetry has a CASSCF dipole moment vector -0.54844048 0.00000000 -2.76337735 a.u. Interestingly enough the second state in A" symmetry which due to the correlation of the twodimensional E irrep of the C3v group with the A' and A" irreps of the Cs group should be energetically degenerate with the fifth state in A' has a CASSCF dipole moment vector of 0.54844057 0.00000000 -2.76337738 a.u. The strange thing is that the CASSCF procedure converges in three iterations and gives no warnings, so the choice of active orbitals and optimized states should be ok. Until now the only explanation I have come up with is that although the convergence threshold for the energy is met the wavefunction still somehow has some components left which give rise to the x-component of the dipole moment vector. Has any MOLPRO94 user experienced this kind of problems before? Have I run into a bug or am I missing something? Any help or hint will be greatly appreciated. I'll summarize to the list. To make things more transparent I include a sample input file showing the choice of active electrons, etc.: ***,NaNH3 excited states, CASSCF method !------------------------------------------- ! Set limit on dynamic memory !------------------------------------------- memory,18,m ! 18 000 000 floating point words !------------------------------------------- ! Define CASSCF procedures !------------------------------------------- proc my_scf text,ROHF rhf; ! restricted open shell HF wf,21,1,1; ! wavefunction spatial and spin symmetry occ,9,2; ! orbital occupation pattern start,0; ! use eigenvectors of h as guess save,2130.2; ! save orbitals at record 2130 of file 2 orbprint,15; ! print all occupied orbitals and 8 ! additional virtual orbitals of every ! symmetry species endproc proc my_casscf mcscf; ! casscf occ,17,6; ! occupied orbitals core,7,2; ! frozen-core orbitals closed,7,2; ! closed-shell orbitals config,csf; ! use CSFs instead of determinants save,,2150.2; ! save CI vectors for use in subsequent MRCI wf,21,1,1;state,9; ! request nine states of symmetry 1 wf,21,2,1;state,4; ! request four states of symmetry 2 start,2130.2; ! start with scf orbitals natorb,2140.2,ci; ! print natural orbitals and CI coefficients thresh,0.005; ! threshold for printing CI coefficients endproc !------------------------------------------- ! Open punch file, overwriting any previous ! information on this file !------------------------------------------- punch,sample.pun,new !------------------------------------------- ! Print molecular orbitals !------------------------------------------- print, orbital !------------------------------------------- ! Z-matrix input !------------------------------------------- geometry={y; Na; N,Na,r; H1,N,rb,Na,phi; H2,N,rb,Na,phi,H1,120.0; H3,N,rb,Na,phi,H1,240.0} !------------------------------------------- ! VTZ basis set augmented by: ! ! o two s-type diffuse functions ! o two p-type diffuse functions ! o one d-type polarization function ! o two d-type diffuse functions !------------------------------------------- basis={spdf,Na,vtz;c; spdf,N,vtz;c; spd,H,vtz;c; s,Na,0.010; s,Na,0.005; p,Na,0.027; p,Na,0.010; d,Na,0.160; d,Na,0.010; d,Na,0.004} !------------------------------------------- ! assign values to internal coordinates !------------------------------------------- rb = 1.9158042 bohr ! N-H bond length r0 = 3.50 bohr ; dr = 0.40 bohr ; nr = 28 x0 = 0.60 bohr ; dx = 0.10 bohr ; nx = 1 !------------------------------------------- ! loop over all geometries !------------------------------------------- do i = 1,nr r = r0 + (i-1)*dr ! value of dissociation coordinate do j = 1,nx x = x0 + (j-1)*dx ! value of inversion coordinate phi = acos(-x/rb) degree ! Na-N-H internuclear angle int; !invoke integral program my_scf; !call scf procedure my_casscf; !call casscf procedure delete,3; enddo ! end of loop over dissociation coordinate enddo ! end of loop over inversion coordinate Regards Stefan =-=-=-=-this message is transmitted on 100 % recycled electrons-=-=-=-= | | | | sschulz@chemie.fu-berlin.de | Stefan Schulz | | Tel. ++49/30/838 5384 | FU Berlin - Theoretical Chemistry | | ++49/30/838 2351 | Takustrasse 3 | | FAX. ++49/30/838 4792 | D-14195 Berlin | =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@www.ccl.net Thu Jan 25 14:22:08 1996 Received: from harfang.CC.UMontreal.CA for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id OAA02607; Thu, 25 Jan 1996 14:20:11 -0500 Received: from meds1.MEDCN.UMontreal.CA (meds1.MEDCN.UMontreal.CA [132.204.11.103]) by harfang.CC.UMontreal.CA with ESMTP id OAA28097 (8.6.11/IDA-1.6); Thu, 25 Jan 1996 14:18:54 -0500 Received: from harfang.CC.UMontreal.CA by meds1.MEDCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id TAA14402; Thu, 25 Jan 1996 19:20:09 GMT Received: from www.ccl.net (www.ccl.net [128.146.36.5]) by harfang.CC.UMontreal.CA with ESMTP id OAA28075 (8.6.11/IDA-1.6 for ); Thu, 25 Jan 1996 14:18:48 -0500 Received: for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id NAA02022; Thu, 25 Jan 1996 13:41:20 -0500 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA01816; Thu, 25 Jan 1996 13:25:48 -0500 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.7.1/950822.1) id NAA14374; Thu, 25 Jan 1996 13:25:46 -0500 (EST) From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id NAA02345; Thu, 25 Jan 1996 13:25:45 -0500 Date: Thu, 25 Jan 1996 13:25:45 -0500 Message-Id: <199601251825.NAA02345@krakow.ccl.net> To: chemistry@www.ccl.net Subject: CCL:Budget pissing match and us in US Cc: jkl@ccl.net Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Precedence: bulk Dear Netters, I am sending it to the list knowing that it is not in the scope of CCL. But just to make some of you realize. Please do not discuss it on the list, but act one way or the other, or do nothing if you so please or if it does not concern you. Thanks to Mary Jo Ondrechen to point to this: > The ACS Federal Funding Networks has issued an appeal > for all to contact the folks in Washington becasue: > 1) Funding runs out for the NSF on January 26. > 2) While the NIH got a 5.7% increase over FY 1995, the > NSF has not been treated so well. > The ACS FFN asks everyone to contact your representatives > by January 25. Fax numbers are available upon request > to the ACS FFN. For more information, contact nsfnet@acs.org > > All proposal are about to get put on hold, and a protracted > shutdown could put existing grants in trouble. THere is > a perception in Washington that the NSF is not so important. > (i.e., that the scientific community has been silent about Jan Labanowski jkl@ccl.net -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: jkl@ccl.net -- Original Sender From: Address: jkl@ccl.net CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html From chemistry-request@www.ccl.net Thu Jan 25 16:52:11 1996 Received: from harfang.CC.UMontreal.CA for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id QAA04985; Thu, 25 Jan 1996 16:42:39 -0500 Received: from meds1.MEDCN.UMontreal.CA (meds1.MEDCN.UMontreal.CA [132.204.11.103]) by harfang.CC.UMontreal.CA with ESMTP id QAA03617 (8.6.11/IDA-1.6 for ); Thu, 25 Jan 1996 16:41:45 -0500 Received: from harfang.CC.UMontreal.CA by meds1.MEDCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id VAA19359; Thu, 25 Jan 1996 21:42:59 GMT Received: from www.ccl.net (www.ccl.net [128.146.36.5]) by harfang.CC.UMontreal.CA with ESMTP id QAA03607 (8.6.11/IDA-1.6 for ); Thu, 25 Jan 1996 16:41:37 -0500 Received: for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id NAA01684; Thu, 25 Jan 1996 13:16:17 -0500 Received: from audumla.students.wisc.edu for nash@chem.wisc.edu by www.ccl.net (8.6.10/950822.1) id OAA11226; Wed, 24 Jan 1996 14:14:21 -0500 Received: from caseyir by audumla.students.wisc.edu; id NAA130594; 8.6.9W/42; Wed, 24 Jan 1996 13:14:11 -0600 Date: Wed, 24 Jan 1996 13:14:11 -0600 Message-Id: <199601241914.NAA130594@audumla.students.wisc.edu> X-Sender: jrnash@students.wisc.edu (Unverified) X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: "John R. Nash" Subject: CCL:From one structure to another Status: R Sender: chemistry-request@www.ccl.net Errors-To: jkl@ccl.net Precedence: bulk I am seeking a utility that will take as input the cartesian coordinates of compounds A and B and generate x number of intermediate structures in between the two by interpolation (i.e. morphing from one structure to the other). I know that some packages will do this sort of thing for "linear synchronous transit" calculations, but I need the input files for a computation where this is not included. (The molecule is way too big for GAUSSIAN... could the program perhaps be convinced to calculate the coordinates w/o running the qm calculation on them?) This seems like an simple enough utility to write, but my guess is that it must have been done by someone... Thanks in advance! -john nash -==-John R. Nash-==-nash@chem.wisc.edu-==-Dept of Chemistry, UW-Madison-==- --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html --- From chemistry-request@www.ccl.net Thu Jan 25 17:07:11 1996 Received: from harfang.CC.UMontreal.CA for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id RAA05280; Thu, 25 Jan 1996 17:00:23 -0500 Received: from meds1.MEDCN.UMontreal.CA (meds1.MEDCN.UMontreal.CA [132.204.11.103]) by harfang.CC.UMontreal.CA with ESMTP id QAA04276 (8.6.11/IDA-1.6 for ); Thu, 25 Jan 1996 16:59:34 -0500 Received: from harfang.CC.UMontreal.CA by meds1.MEDCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id WAA19935; Thu, 25 Jan 1996 22:00:49 GMT Received: from www.ccl.net (www.ccl.net [128.146.36.5]) by harfang.CC.UMontreal.CA with ESMTP id QAA04273 (8.6.11/IDA-1.6 for ); Thu, 25 Jan 1996 16:59:29 -0500 Received: for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id NAA01681; Thu, 25 Jan 1996 13:16:14 -0500 Received: from weasel.chemie.fu-berlin.de for sschulz@chemie.fu-berlin.de by www.ccl.net (8.6.10/950822.1) id HAA24696; Thu, 25 Jan 1996 07:27:30 -0500 Received: by weasel.chemie.fu-berlin.de (1.37.109.16/16.2) id AA153342844; Thu, 25 Jan 1996 13:27:24 +0100 Date: Thu, 25 Jan 1996 13:27:24 +0100 (MEZ) From: Stefan Schulz To: chemistry@www.ccl.net Subject: CCL:dipole moment vector in MOLPRO94 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Status: R Sender: chemistry-request@www.ccl.net Errors-To: jkl@ccl.net Precedence: bulk Dear CCLers ! I have a question concerning the direction of the dipole moment vector of CASSCF excited states computed by MOLPRO94. The situation is the following: I have a molecule in C3v symmetry: ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 NA 11.00 0.000000000 0.000000000 -2.555725461 2 N 7.00 0.000000000 0.000000000 3.344274539 3 H 1.00 -0.909712280 -1.575667890 3.944274539 4 H 1.00 -0.909712280 1.575667890 3.944274539 5 H 1.00 1.819424561 0.000000000 3.944274539 Due to the fact that MOLPRO94 can only handle abelian groups I am forced to do my calculations using Cs symmetry. Nevertheless the full point group of the molecule is still C3v and by what I have learned about symmetry the dipole moment vector should in this case point along the molecular (z) axis. Since the dipole moment vector is a physical observable as such it can not depend on the point group used for your calculations but must only depend on the actual point group of the molecule. As it turns out, some of the excited CASSCF states show a dipole moment vector in the (x,z) plane with a component x different from 0 ! For example the fifth state in A' symmetry has a CASSCF dipole moment vector -0.54844048 0.00000000 -2.76337735 a.u. Interestingly enough the second state in A" symmetry which due to the correlation of the twodimensional E irrep of the C3v group with the A' and A" irreps of the Cs group should be energetically degenerate with the fifth state in A' has a CASSCF dipole moment vector of 0.54844057 0.00000000 -2.76337738 a.u. The strange thing is that the CASSCF procedure converges in three iterations and gives no warnings, so the choice of active orbitals and optimized states should be ok. Until now the only explanation I have come up with is that although the convergence threshold for the energy is met the wavefunction still somehow has some components left which give rise to the x-component of the dipole moment vector. Has any MOLPRO94 user experienced this kind of problems before? Have I run into a bug or am I missing something? Any help or hint will be greatly appreciated. I'll summarize to the list. To make things more transparent I include a sample input file showing the choice of active electrons, etc.: ***,NaNH3 excited states, CASSCF method !------------------------------------------- ! Set limit on dynamic memory !------------------------------------------- memory,18,m ! 18 000 000 floating point words !------------------------------------------- ! Define CASSCF procedures !------------------------------------------- proc my_scf text,ROHF rhf; ! restricted open shell HF wf,21,1,1; ! wavefunction spatial and spin symmetry occ,9,2; ! orbital occupation pattern start,0; ! use eigenvectors of h as guess save,2130.2; ! save orbitals at record 2130 of file 2 orbprint,15; ! print all occupied orbitals and 8 ! additional virtual orbitals of every ! symmetry species endproc proc my_casscf mcscf; ! casscf occ,17,6; ! occupied orbitals core,7,2; ! frozen-core orbitals closed,7,2; ! closed-shell orbitals config,csf; ! use CSFs instead of determinants save,,2150.2; ! save CI vectors for use in subsequent MRCI wf,21,1,1;state,9; ! request nine states of symmetry 1 wf,21,2,1;state,4; ! request four states of symmetry 2 start,2130.2; ! start with scf orbitals natorb,2140.2,ci; ! print natural orbitals and CI coefficients thresh,0.005; ! threshold for printing CI coefficients endproc !------------------------------------------- ! Open punch file, overwriting any previous ! information on this file !------------------------------------------- punch,sample.pun,new !------------------------------------------- ! Print molecular orbitals !------------------------------------------- print, orbital !------------------------------------------- ! Z-matrix input !------------------------------------------- geometry={y; Na; N,Na,r; H1,N,rb,Na,phi; H2,N,rb,Na,phi,H1,120.0; H3,N,rb,Na,phi,H1,240.0} !------------------------------------------- ! VTZ basis set augmented by: ! ! o two s-type diffuse functions ! o two p-type diffuse functions ! o one d-type polarization function ! o two d-type diffuse functions !------------------------------------------- basis={spdf,Na,vtz;c; spdf,N,vtz;c; spd,H,vtz;c; s,Na,0.010; s,Na,0.005; p,Na,0.027; p,Na,0.010; d,Na,0.160; d,Na,0.010; d,Na,0.004} !------------------------------------------- ! assign values to internal coordinates !------------------------------------------- rb = 1.9158042 bohr ! N-H bond length r0 = 3.50 bohr ; dr = 0.40 bohr ; nr = 28 x0 = 0.60 bohr ; dx = 0.10 bohr ; nx = 1 !------------------------------------------- ! loop over all geometries !------------------------------------------- do i = 1,nr r = r0 + (i-1)*dr ! value of dissociation coordinate do j = 1,nx x = x0 + (j-1)*dx ! value of inversion coordinate phi = acos(-x/rb) degree ! Na-N-H internuclear angle int; !invoke integral program my_scf; !call scf procedure my_casscf; !call casscf procedure delete,3; enddo ! end of loop over dissociation coordinate enddo ! end of loop over inversion coordinate Regards Stefan =-=-=-=-this message is transmitted on 100 % recycled electrons-=-=-=-= | | | | sschulz@chemie.fu-berlin.de | Stefan Schulz | | Tel. ++49/30/838 5384 | FU Berlin - Theoretical Chemistry | | ++49/30/838 2351 | Takustrasse 3 | | FAX. ++49/30/838 4792 | D-14195 Berlin | =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html --- From chemistry-request@www.ccl.net Thu Jan 25 21:52:15 1996 Received: from harfang.CC.UMontreal.CA for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id VAA09284; Thu, 25 Jan 1996 21:37:48 -0500 Received: from meds1.MEDCN.UMontreal.CA (meds1.MEDCN.UMontreal.CA [132.204.11.103]) by harfang.CC.UMontreal.CA with ESMTP id VAA11711 (8.6.11/IDA-1.6); Thu, 25 Jan 1996 21:36:45 -0500 Received: from harfang.CC.UMontreal.CA by meds1.MEDCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id CAA24406; Fri, 26 Jan 1996 02:38:00 GMT Received: from www.ccl.net (www.ccl.net [128.146.36.5]) by harfang.CC.UMontreal.CA with ESMTP id VAA11708 (8.6.11/IDA-1.6 for ); Thu, 25 Jan 1996 21:36:41 -0500 Received: for chemistry-request@www.ccl.net by www.ccl.net (8.6.10/950822.1) id VAA08855; Thu, 25 Jan 1996 21:13:25 -0500 Received: from csb0.IPC.PKU.EDU.CN for arthur@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.6.10/950822.1) id VAA08732; Thu, 25 Jan 1996 21:02:18 -0500 Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA04650; Fri, 26 Jan 96 09:53:22 -0800 Date: Fri, 26 Jan 1996 09:53:19 -0800 (PST) From: Arthur Wang To: CCL mailing list Cc: drug.dna@sci.port.ac.uk, molmodel@net.bio.net Subject: CCL:Chemical Structures Wanted Message-Id: Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Precedence: bulk Dear Netters, Please just tell me the topological structures of these two Nucleosides: dDAPR (C16H16O3N6) and F6ddP (C10H13O2N4F). They have cost me much time but I could not find them in the library. Any expert? Thanks in advance. Best wishes, Arthur _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ Arthur Wang Doctoral Candidate _/ _/ Molecular Design Lab _/ _/ Institute of Physical Chemistry, Peking University _/ _/ Beijing 100871, P.R.China _/ _/ _/ _/ E-mail: arthur@ipc.pku.edu.cn _/ _/ Tel: 86-10-2751490 Fax: 86-10-2751725 _/ _/ WWW: http://www.ipc.pku.edu.cn/arthur/home.htm _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: arthur@csb0.IPC.PKU.EDU.CN -- Original Sender From: Address: arthur@ipc.pku.edu.cn CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html