<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Felix and All,<div class=""><br class=""></div><div class="">Thank you very much for providing suggestions to fix my problem! Felix, your solution really helped me figure out how to do it. The cidrt you sent me did not produce exactly CIS, there were a few extra configurations because the restriction to always have 1 electron in the first orbital did not work. I changed the step masks to:</div><div class=""><br class=""></div><div class=""><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1110 1111 1111 /step masks</span></div></div><div class=""><br class=""></div><div class="">and now it produces CIS results. I confirmed by having the ground state being equal to SCF and by running CIS using another program.</div><div class=""><br class=""></div><div class="">Thanks again!</div><div class="">Spiridoula<br class=""><div class=""><div><blockquote type="cite" class=""><div class="">On Nov 12, 2017, at 7:52 AM, Felix Plasser <<a href="mailto:felix.plasser@univie.ac.at" class="">felix.plasser@univie.ac.at</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="">Dear Hans,<br class=""><br class="">both "occminr" lines will yield exactly the same DRT. But you are right that the line<br class=""><br class="">1 1 2 /occminr<br class=""><br class="">is more logical.<br class=""><br class="">-Felix<br class=""><br class=""><br class="">On 2017-11-12 11:27, Hans Lischka wrote:<br class=""><blockquote type="cite" class="">Dear Spiridoula and Felix,<br class=""><br class="">Felix, thank you very much for your solution. I have only one question for my understanding. The occminr is cumulative, this means that the values should always increase or remain the same. You suggest the values 1 0 2. What is the explanation for the 0?<br class=""><br class="">Spiridoula:<br class="">The explanation for the problem with the SR-CIS is that Columbus does not do a simple diagonalization of a given Hamiltonian matrix, but uses a two-step procedure: first comes the generation of reference configurations, one set for each state, and corresponding starting vectors, followed by the actual Davidson diagonalization. You want three states, but have only one reference, and the program will break, depending how the starting vectors are created. To solve the problem, one has to find fake references which do not distort the CIS. I hope the procedure of Felix helped.<br class=""><br class="">Best regards, Hans<br class=""><br class="">On 11/8/2017 6:19 PM, Felix Plasser wrote:<br class=""><blockquote type="cite" class="">Hi Spiridoula,<br class=""><br class="">I just played around with it to see how it works. One way to do this is you first setup an MR-CIS with a CAS(2,3) active space and then you change in cidrtin:<br class=""><br class=""> 1 0 2 /occminr<br class=""><br class=""> 1 1 1 /occmin<br class=""><br class="">Then it works with the default ciudgin file that colinp creates. I am attaching the files that are different in my job when compared to yours. I am also sending the standard output "runls".<br class=""><br class="">-Felix<br class=""><br class=""><br class="">On 11/06/2017 06:42 PM, SPIRIDOULA MATSIKA wrote:<br class=""><blockquote type="cite" class="">Dear Hans and everyone else who sent some suggestions,<br class=""><br class="">Thank you all! My systems is very simple: closed shell H2 +CIS. So I only have 1 reference (the closed shell HF) and I add singles at the CI level. I have been able to create the list using cidrt (I had to play some tricks and manually edit cidrtin but I think I got that part). But ciudg fails. I am asking for 3 states. In the beginning it was failing because I had less references than the number of states I was asking for, but I think I have solved that part using IVMODE=0 and ISTRT=1. Now it is failing but there is no clear error message, so I am not sure why. I suspect that there may still be some inconsistencies between the parameters I manually changed (IVMODE and ISTRT) and other default values ( I do not fully understand all the parameters in ciudg). I have included my compressed directory here. I copied the ciudgls in the main directory since that is the program that fails. Any hint would be greatly appreciated.<br class=""><br class="">Thanks!<br class="">Spiridoula<br class=""><br class=""><br class=""><br class=""><blockquote type="cite" class="">On Nov 4, 2017, at 4:20 AM, Hans Lischka <<a href="mailto:hans.lischka@univie.ac.at" class="">hans.lischka@univie.ac.at</a> <<a href="mailto:hans.lischka@univie.ac.at" class="">mailto:hans.lischka@univie.ac.at</a>>> wrote:<br class=""><br class="">Dear Spiridoula,<br class=""><br class="">Could you please provide a bit more information about the calculation. Was it an closed shell or open shell? Could you please send us the a tar file with the inputs and outputs, this would make things easier.<br class=""><br class="">Thank you, Hans<br class=""><br class="">On 11/3/2017 11:09 PM, SPIRIDOULA MATSIKA wrote:<br class=""><blockquote type="cite" class="">Dear Columbus colleagues,<br class="">I have tried to make Columbus do a CIS calculation using a single reference. It seems to me that it cannot be done. I have tried to use<br class=""> IVMODE = 0<br class="">ISTRT = 1<br class="">to generate initial vectors from both z and y walks but this has not worked. Is there a way to do such calculation?<br class="">Thank you,<br class="">Spiridoula<br class="">Spiridoula Matsika<br class="">Professor of Chemistry<br class="">Department of Chemistry<br class="">Temple University<br class="">1901 N.13th Street<br class="">242 Beury Hall<br class="">Philadelphia, PA 19122<br class="">Phone: 215 204 7703<br class="">Fax: 215 204 1532<br class=""><a href="mailto:smatsika@temple.edu" class="">smatsika@temple.edu</a> <<a href="mailto:smatsika@temple.edu" class="">mailto:smatsika@temple.edu</a>><<a href="mailto:smatsika@temple.edu" class="">mailto:smatsika@temple.edu</a>><br class="">_______________________________________________<br class="">Columbus mailing list<br class=""><a href="mailto:Columbus@lists.osc.edu" class="">Columbus@lists.osc.edu</a> <<a href="mailto:Columbus@lists.osc.edu" class="">mailto:Columbus@lists.osc.edu</a>><br class=""><a href="https://lists.osu.edu/mailman/listinfo/columbus" class="">https://lists.osu.edu/mailman/listinfo/columbus</a><br class=""></blockquote><br class="">_______________________________________________<br class="">Columbus mailing list<br class=""><a href="mailto:Columbus@lists.osc.edu" class="">Columbus@lists.osc.edu</a> <<a href="mailto:Columbus@lists.osc.edu" class="">mailto:Columbus@lists.osc.edu</a>><br class=""><a href="https://lists.osu.edu/mailman/listinfo/columbus" class="">https://lists.osu.edu/mailman/listinfo/columbus</a><br class=""></blockquote><br class=""><br class=""><br class="">_______________________________________________<br class="">Columbus mailing list<br class=""><a href="mailto:Columbus@lists.osc.edu" class="">Columbus@lists.osc.edu</a><br class="">https://lists.osu.edu/mailman/listinfo/columbus<br class=""></blockquote><br class="">-- <br class="">Felix Plasser<br class="">Institute for Theoretical Chemistry<br class="">University of Vienna<br class="">Währingerstr. 17/404<br class="">1090 Wien<br class=""><a href="mailto:felix.plasser@univie.ac.at" class="">felix.plasser@univie.ac.at</a><br class="">http://homepage.univie.ac.at/felix.plasser/<br class="">Tel.: +43-1-4277-52757<br class=""><br class=""><br class=""><br class="">_______________________________________________<br class="">Columbus mailing list<br class="">Columbus@lists.osc.edu<br class="">https://lists.osu.edu/mailman/listinfo/columbus<br class=""><br class=""></blockquote><br class="">_______________________________________________<br class="">Columbus mailing list<br class=""><a href="mailto:Columbus@lists.osc.edu" class="">Columbus@lists.osc.edu</a><br class="">https://lists.osu.edu/mailman/listinfo/columbus<br class=""></blockquote><br class="">-- <br class="">Felix Plasser<br class="">Institute for Theoretical Chemistry<br class="">University of Vienna<br class="">Währingerstr. 17/404<br class="">1090 Wien<br class=""><a href="mailto:felix.plasser@univie.ac.at" class="">felix.plasser@univie.ac.at</a><br class="">http://homepage.univie.ac.at/felix.plasser/<br class="">Tel.: +43-1-4277-52757<br class=""><br class="">_______________________________________________<br class="">Columbus mailing list<br class="">Columbus@lists.osc.edu<br class="">https://lists.osu.edu/mailman/listinfo/columbus<br class=""></div></div></blockquote></div><br class=""></div></div></body></html>