From owner-chemistry@ccl.net Wed May 13 10:44:00 2015 From: "Paul Murphy pm133---hw.ac.uk" To: CCL Subject: CCL: Obtaining Spin Orbit Integrals in Molpro Message-Id: <-51373-150513103323-5739-f9MX3k6mtwahpqywODpq2Q%a%server.ccl.net> X-Original-From: "Paul Murphy" Date: Wed, 13 May 2015 10:33:21 -0400 Sent to CCL by: "Paul Murphy" [pm133*_*hw.ac.uk] Hi, I am using Molpro 2012.1 to calculate the spin orbit coupling between the singlet and triplet states of CH2 in order to try out this feature before using it on more complicated structures. The process I am using is to perform an HF calculation on the singlet state and then perform CASSCF on the lowest 1A1 and 3B1 states using state averaging. Following this I've performed MRCI on both states individually, saving the orbitals as I do so and then I run a spin orbit calculation. This appears to work fine but I am interested in obtaining the one and two electron integrals from this spin orbit calculation final result. Is there a way of getting access to these? I have attempted to try this with MATROP but only the 1 electron integrals using the CAS orbitals are printed. Any help would be greatly appreciated. My input file is:- ***, CH2, VTZ, C2V memory,100,m file,2,ch2casvtzsing_trip_only_mrci_so.wf,new basis=cc-pvtz print,orbitals,civector angstrom r1=0.900 a1=109.000000 geometry={C; H1,C,r1; H2,C,r1,H1,a1; } !Do HF {hf,maxit=500; orbprint,4 wf,sym=1,spin=0 } !Now use this to do CASSCF on 1A1 and 3B1 {casscf closed,1,0,0,0 occ,8,3,5,1 wf,8,1,0;state,1; wf,8,2,2;state,1; } !Now do MRCI from CASSCF results !save state information for S-O coupling calculation !1A1 first {mrci; closed,1,0,0,0 occ,8,3,5,1 wf,8,1,0;state,1; save,5101.2 } !Now do MRCI from CASSCF results !save state information for S-O coupling calculation !Now 3B1 {mrci; closed,1,0,0,0 occ,8,3,5,1 wf,8,2,2;state,1; save,5102.2 } !Now perform SO Coupling. !First we are using non ECP basis sets so need to compute !the 2-electron integrals {lsint} !Now do actual SO coupling calculation {ci;hlsmat,ls,5101.2,5102.2} {fci;dump} Best regards Paul Murphy From owner-chemistry@ccl.net Wed May 13 14:07:01 2015 From: "Kunal Roy kroy:-:pharma.jdvu.ac.in" To: CCL Subject: CCL: International Journal of Quantitative Structure-Property Relationships Message-Id: <-51374-150513140605-30570-ni9WRYepUmChYWfkLaqFHw===server.ccl.net> X-Original-From: "Kunal Roy" Date: Wed, 13 May 2015 14:06:03 -0400 Sent to CCL by: "Kunal Roy" [kroy#%#pharma.jdvu.ac.in] Call for papers The International Journal of Quantitative Structure-Property Relationships (IJQSPR) [http://www.igi-global.com/journal/international-journal- quantitative-structure-property/126552 ] explores the latest research surrounding the topic of Quantitative Structure-Property Relationship (QSPR) models and the applications of these models across the fields of materials science, chemical engineering, pharmaceutical and medicinal chemistry, pharmacokinetics, toxicology (including ecotoxicology), and agricultural sciences, among others. The cross-disciplinary applications of QSPR models featured in the journal makes IJQSPR an ideal reference source for chemists, researchers, professionals, engineers, and graduate-level students across industries. Mission The mission of the International Journal of Quantitative Structure-Property Relationships (IJQSPR) is to present double-blind peer-reviewed research articles on all facets of Quantitative Structure-Property Relationship (QSPR) models and applications. In presenting key research in the field of chemical research, IJQSPR aims to advance the current literature available across various chemistry disciplines and serve as a foundation upon which future research on QSPR can evolve. Coverage The journal invites new and original research articles and authoritative review articles in all areas of QSPR studies for consideration, with special reference to: Biological Applications Chemical Applications Chemical Properties Chemometric Modeling Drug Design Applications Environmental Fate Modeling Material Property Modeling Molecular Modeling Physicochemical Properties Predictive Toxicology Property Modeling Risk Management Applications New Software Development for QSAR/QSPR Applications Development of New Descriptors and/or Validation Metrics Submission The journal invites new and original research articles in all areas of QSPR studies for consideration. Please read the journals guidelines for manuscript submissions at http://www.igi-global.com/publish/contributor- resources/before-you-write/ prior to submission. All submitted articles will be reviewed on a double-blind review basis by no fewer than 2 members of the journals Editorial Review Board and 1 Associate Editor. The length of review articles should fall between 8,000-10,000 words, while the length of research articles should fall between 5,000-10,000 words. Final decision regarding acceptance/revision/rejection will be based on the reviews received from the reviewers and at the sole discretion of the Editor-in-Chief. All submissions and inquiries should be directed to the attention of: Dr. Kunal Roy Editor in Chief International Journal of Quantitative Structure-Property Relationships (IJQSPR) http://www.igi-global.com/journal/international-journal- quantitative-structure-property/126552 Email: kunalroy_in|a|yahoo.com ============================================== Kunal Roy, Ph.D. Associate Professor, Drug Theoretics and Cheminformatics Lab, Department of Pharmaceutical Technology, JADAVPUR UNIVERSITY, Kolkata 700 032 (INDIA) & Fellow, MANCHESTER INSTITUTE OF BIOTECHNOLOGY, 131 Princess Street, Manchester M1 7DN (UK) Email : kroy|a|pharma.jdvu.ac.in , kunalroy_in|a|yahoo.com , kunal.roy|a|manchester.ac.uk ; Phone: +91 33 2457 2051 (Off., India), +44 161 3065183 (Off., UK); Mobile: +44(0)7579206865 (UK) URL : http://sites.google.com/site/kunalroyindia/ , http://www.jaduniv.edu.in/htdocs/profile.php?uid=550 Google scholar citation page: http://scholar.google.com/citations? user=j5iRuhwAAAAJ&hl=en Publication list: http://www.researcherid.com/rid/B-1673-2009 ORCID: http://orcid.org/0000-0003-4486-8074