From owner-chemistry@ccl.net Wed Oct 26 10:10:01 2016 From: "Pengchen Ma mapengchen{:}iccas.ac.cn" To: CCL Subject: CCL: energy sharply changed after CASPT2 Message-Id: <-52462-161025225532-32366-CrBb7T2Hj1q2gv+hhBcqgg(0)server.ccl.net> X-Original-From: "Pengchen Ma" Date: Tue, 25 Oct 2016 22:55:28 -0400 Sent to CCL by: "Pengchen Ma" [mapengchen[-]iccas.ac.cn] Dear all, Recently I used MOLCAS to do a caculation,but the energy gap are lagerly different between RASSCF and CASPT2.Besides,DFT calculation result is the same with RASSCF. In consideration this result,I wonder if I choosed a wrong active space or some input error I ingnored?or other reasons? Here is the input file of CASPT2. &CASPT2 Title a-1 Multistate 1 1 frozen 32 IPEAshift 0.25 Imaginary 0.1 Noprop End of Input Any suggestion and information will be appreciated,thank you Pengchen Ma From owner-chemistry@ccl.net Wed Oct 26 10:45:01 2016 From: "Arjan Berger arjanberger10{=}gmail.com" To: CCL Subject: CCL: LTTC winter school 2017 in French Pyrenees : January 23rd to February Message-Id: <-52463-161026023131-2039-jHTzCSFHZ8ys4bEkCZBC+g .. server.ccl.net> X-Original-From: "Arjan Berger" Date: Wed, 26 Oct 2016 02:31:30 -0400 Sent to CCL by: "Arjan Berger" [arjanberger10 a gmail.com] Dear colleagues, The 2017 edition of the LTTC winter school will be organized in Luchon-Superbagnres (France) within the framework of the School for advanced sciences of Luchon. The school will be held from January 23rd to February 2nd 2017. It will be structured as a series of one-day tutorials on different topics concerning Theoretical Chemistry (Master/PhD level). As in previous years the focus of the school is the translation of theory into computer code. Therefore much time will be allotted to hands-on tutorials. The school will be held at the "Grand Htel" in Luchon-Superbagnres which is a ski-resort in the French Pyrenees with a spectacular setting. The registration fee is 150 (this includes all participation costs, except the travel expenses to and from Toulouse airport). For more details, please visit the web page at: http://www.irsamc.ups-tlse.fr/lttc If you would like to attend, please: 1) Register using the contact form in the web site before October 31th. Note that the students who attended to the 10th Edition of the TCCM International Intensive Course, as well as NEXT graduate students, will have priority to attend the school. 2) Pay the registration fee (150) before November 30th (you will receive an email explaining how, and further instructions). We look forward to seeing you in Luchon. Arjan Berger, Jrme Cuny and Stefano Evangelisti (on behalf of the organizers) PS: Please, forward this message to other possible interested students. From owner-chemistry@ccl.net Wed Oct 26 14:58:01 2016 From: "Partha Sengupta anapspsmo!A!gmail.com" To: CCL Subject: CCL: NLMO analysis Message-Id: <-52464-161026145620-21335-92p2KUohbYKguRzDNhKzYw . server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=047d7bb0402c898db7053fc92db5 Date: Thu, 27 Oct 2016 00:26:08 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo.(0).gmail.com] --047d7bb0402c898db7053fc92db5 Content-Type: text/plain; charset=UTF-8 Friends, I want to run NLMO analysis for the following system. But failed. Please help %chk=partha 38.chk #P TEST hf POP=(NBOREAD,SAVEnlmoS) scf=(maxcycle=2600,maxcycle=2600) gen pseudo=read partha 38 0 2 26 -0.076714000 1.303195000 -0.085749000 6 -4.083824000 -2.019780000 0.063595000 6 -3.249843000 -3.106405000 0.399618000 6 -1.878692000 -2.966959000 0.366662000 6 -1.304978000 -1.718114000 0.024190000 6 -2.128328000 -0.609367000 -0.302251000 6 -3.549474000 -0.788129000 -0.297751000 1 -5.159169000 -2.155600000 0.090751000 1 -3.700479000 -4.054603000 0.675606000 1 -1.227181000 -3.803506000 0.604343000 6 3.125432000 -1.008224000 0.368586000 6 2.187245000 -0.690621000 -0.622947000 6 2.627348000 -0.542663000 -1.942073000 6 3.971196000 -0.710824000 -2.265569000 6 4.894557000 -1.028214000 -1.267851000 6 4.472571000 -1.176705000 0.052540000 1 1.899048000 -0.284503000 -2.704735000 1 4.295490000 -0.590011000 -3.294633000 1 5.945048000 -1.155771000 -1.511241000 6 0.114048000 -1.614079000 -0.135142000 1 0.666425000 -2.556484000 -0.139617000 7 0.794815000 -0.519703000 -0.327764000 8 -0.240051000 0.974816000 1.836719000 1 -0.689064000 1.813017000 2.092471000 17 1.953891000 2.260919000 0.157242000 8 -1.635855000 0.550638000 -0.661347000 8 -4.262421000 0.305534000 -0.650290000 6 -5.678289000 0.212528000 -0.660238000 1 -6.026073000 -0.547681000 -1.372447000 1 -6.036394000 1.194247000 -0.972462000 1 -6.072264000 -0.018652000 0.338446000 17 -1.126741000 3.285275000 0.198456000 17 2.623646000 -1.180013000 2.046710000 1 0.686201000 1.061134000 2.146583000 1 5.178562000 -1.414365000 0.840941000 c n h o cl 0 3-21g **** fe 0 lanl2dz **** fe 0 lanl2dz $NBO nlmo $End -- *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --047d7bb0402c898db7053fc92db5 Content-Type: text/html; 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