From owner-chemistry@ccl.net Sat Apr 6 21:05:00 2013 From: "Joaquin Calbo himphoenixCCL^^^gmail.com" To: CCL Subject: CCL: ORCA optimization Message-Id: <-48534-130406131833-32553-u4+fHzOCz0Y1+GXNA4dF2A[]server.ccl.net> X-Original-From: "Joaquin Calbo" Date: Sat, 6 Apr 2013 13:18:32 -0400 Sent to CCL by: "Joaquin Calbo" [himphoenixCCL~!~gmail.com] Dear CCLs, I am trying to optimize a supramolecular complex of two molecules that interact each other with weak van der waals interactions by means of DFT-D3. I use ORCA 2.9 with the following input line: ! RKS PAL6 RIJCOSX revPBE0 OPT VDW10 TightSCF cc-pVTZ cc-pVTZ/JK grid6 ABC The point is that the energy during the optimization goes to a minimum, but after that it grows abnormally, increasing slightly the energy on each following step. Some output values (in Hartrees) are: FINAL SINGLE POINT ENERGY -4921.748457405 FINAL SINGLE POINT ENERGY -4921.748507469 FINAL SINGLE POINT ENERGY -4921.748576655 FINAL SINGLE POINT ENERGY -4921.748657826 FINAL SINGLE POINT ENERGY -4921.748727442 FINAL SINGLE POINT ENERGY -4921.748859382 FINAL SINGLE POINT ENERGY -4921.748856009 FINAL SINGLE POINT ENERGY -4921.748788028 FINAL SINGLE POINT ENERGY -4921.748768395 FINAL SINGLE POINT ENERGY -4921.748809041 FINAL SINGLE POINT ENERGY -4921.748802006 FINAL SINGLE POINT ENERGY -4921.748768641 FINAL SINGLE POINT ENERGY -4921.748661101 FINAL SINGLE POINT ENERGY -4921.748477601 FINAL SINGLE POINT ENERGY -4921.748247614 FINAL SINGLE POINT ENERGY -4921.748074790 FINAL SINGLE POINT ENERGY -4921.747912478 FINAL SINGLE POINT ENERGY -4921.747832322 FINAL SINGLE POINT ENERGY -4921.747755520 FINAL SINGLE POINT ENERGY -4921.747691360 FINAL SINGLE POINT ENERGY -4921.747634855 FINAL SINGLE POINT ENERGY -4921.747595331 FINAL SINGLE POINT ENERGY -4921.747538365 FINAL SINGLE POINT ENERGY -4921.747486332 FINAL SINGLE POINT ENERGY -4921.747465656 FINAL SINGLE POINT ENERGY -4921.747419491 FINAL SINGLE POINT ENERGY -4921.747438756 FINAL SINGLE POINT ENERGY -4921.747445602 Can anybody give me some considerations to understand this behaviour and try to solve it? I have performed the same calculation without the three-body (ABC) correction and things did not change. Thank you very much in advance. From owner-chemistry@ccl.net Sat Apr 6 23:30:00 2013 From: "Nazanin Jamshidi na.jamshidi{}gmail.com" To: CCL Subject: CCL: ORCA wavefunction for QTAIM Message-Id: <-48535-130406232549-30645-0yNP4KeTXFGa2DL8UHk+iQ]-[server.ccl.net> X-Original-From: Nazanin Jamshidi Content-Type: multipart/alternative; boundary=f46d044471771c790304d9bce005 Date: Sun, 7 Apr 2013 06:55:43 +0330 MIME-Version: 1.0 Sent to CCL by: Nazanin Jamshidi [na.jamshidi[-]gmail.com] --f46d044471771c790304d9bce005 Content-Type: text/plain; charset=ISO-8859-1 Dear CCL Is there any way to write ORCA wavefunction * *in format of wfn or wfx * files*? Thanks Nazanin Jamshidi Assistant Professor Department of Physical Chemistry, Chemistry and Chemical Engineering Research Center of Iran P.O. Box 14335-186, Tehran, Iran. --f46d044471771c790304d9bce005 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear CCL

Is there any way to <= span class=3D"">write ORCA wavefunction=A0 in format of=A0 wfn or wfx files?<= br>
Thanks
Nazanin Jamshidi

=
Assistant Professor
Department of= =A0Physical=A0Chemistry,=A0
Chemistry and Chemical Engineering = Research Center of Iran=A0
P.O. Box 14335-186, Tehran, I= ran.
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