From owner-chemistry@ccl.net Tue Jul 7 06:09:01 2020 From: "Jayashree yfpjaya%gmail.com" To: CCL Subject: CCL: How to print Edmiston-Rudenberg orbitals in QChem Message-Id: <-54136-200707060316-10887-mpnnPQq8pbjI8iPlhYI9kA[#]server.ccl.net> X-Original-From: Jayashree Content-Type: multipart/alternative; boundary="000000000000245b5605a9d719b1" Date: Tue, 7 Jul 2020 15:32:51 +0530 MIME-Version: 1.0 Sent to CCL by: Jayashree [yfpjaya+*+gmail.com] --000000000000245b5605a9d719b1 Content-Type: text/plain; charset="UTF-8" Hi, I would like to print the localized orbitals calculated using the Edmiston-Ruedenberg (ER) method in QChem software. Currently I am only able to print the MOs in the output file and the wfn file. Does anyone know how to do this? Thanks, Jayashree --000000000000245b5605a9d719b1 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi,=
I wou= ld like to print the localized orbitals calculated using the Edmiston-Ruede= nberg (ER) method in QChem software. Currently I am only able to print the = MOs in the output file and the wfn file.=C2=A0
Does anyone know how to do this?

Thanks,
Jayashree

--000000000000245b5605a9d719b1-- From owner-chemistry@ccl.net Tue Jul 7 10:34:00 2020 From: "Andrea Mauri andrea.mauri=alvascience.com" To: CCL Subject: CCL: alvaBuilder - software for de novo molecular design Message-Id: <-54137-200706090234-1728-Q0/ba8ktyANAsLcovOkC6g=server.ccl.net> X-Original-From: "Andrea Mauri" Date: Mon, 6 Jul 2020 09:02:32 -0400 Sent to CCL by: "Andrea Mauri" [andrea.mauri/./alvascience.com] Dear all, I am glad to let you know that we have released a new software tool, alvaBuilder (https://bit.ly/31PLSRq). It's our software for the de novo molecular design. It can be used to generate new molecules having a desirable set of properties (e.g., similarity to a given molecule, MW, logP, SAscore, QED, etc.) starting from a user-supplied training set of molecules. For more information you can consult our site where you can also find the introductory videos (also available on our YouTube channel: https://www.youtube.com/channel/UCoiZMgz4L0XT9W_YIpLb2xg). Best regards, Andrea Mauri ------- Andrea Mauri, PhD mail - andrea.mauri]-[alvascience.com Alvascience srl - http://www.alvascience.com/ From owner-chemistry@ccl.net Tue Jul 7 20:41:00 2020 From: "Giuseppe Mallia g.mallia(a)imperial.ac.uk" To: CCL Subject: CCL:G: MSSC2020##London - Virtual Ab initio Modelling in Solid State Chemistry Message-Id: <-54138-200707191944-18885-tcID89vji9g0J1tJQNceCA##server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Tue, 7 Jul 2020 19:19:42 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia\a/imperial.ac.uk] MSSC2020 - Ab initio Modelling in Solid State Chemistry Virtual Edition (New Users) Discovering quantum-mechanical simulations with CRYSTAL http://www.imperial.ac.uk/mssc2020 London (UK time), September 21-25, 2020 Directors: S. Casassa - N.M. Harrison - G. Mallia The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Theoretical Chemistry Group of the University of Torino, in collaboration with the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), are organizing the 2020 MSSC Summer School on the "ab initio modelling of crystalline and defective solids with the CRYSTAL code". The MSSC2020 will be a virtual workshop. The morning and the afternoon sessions will be run remotely. The week long school is designed for new users of CRYSTAL, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide an introduction to the capabilities of quantum mechanical simulations and to the practical use of CRYSTAL. CRYSTAL is a general-purpose program for the study of periodic solids. It uses a local basis set comprised of Gaussian type functions and can be used to perform calculations at the Hartree-Fock, density functional or global and range-separated hybrid functionals (e.g. B3LYP, HSE06), double hybrid levels of theory. Analytical first derivatives with respect to the nuclear coordinates and cell parameters and analytical derivatives, up to fourth order, with respect to an applied electric field (CPHF/CPKS) are available. REGISTRATION IS OPEN: http://www.imperial.ac.uk/mssc2020/registration/ Friday 31 July - Deadline for payment of early bird fees