From owner-chemistry@ccl.net Mon Oct 15 09:25:00 2018
From: "Priyabrata Das 1726601===iiitdmj.ac.in" <owner-chemistry/./server.ccl.net>
To: CCL
Subject: CCL: Gaussian error : Error termination in NtrErr: NtrErr Called from FileI
Message-Id: <-53509-181015012855-19141-YpXHWVMRq+F54Ur+Cz4CTA/./server.ccl.net>
X-Original-From: "Priyabrata  Das" <1726601^iiitdmj.ac.in>
Date: Mon, 15 Oct 2018 01:28:52 -0400


Sent to CCL by: "Priyabrata  Das" [1726601!^!iiitdmj.ac.in]
I am optimizing and calculation a molecule of 50 atoms using a command 

#p opt freq wb97xd/6-31+g* scrf=iefpcm

now getting an error message
 
4
Error: segmentation violation
   rax 0000000000000000, rbx 0000000001263f80, rcx ffffffffffffffff
   rdx 00000000000065e9, rsp 00007ffec6c90ee8, rbp 00007ffec6c90f10
   rsi 000000000000000b, rdi 00000000000065e9, r8  00002b7e7bfd82c0
   r9  0000000000000000, r10 00007ffec6c90c00, r11 0000000000000206
   r12 00007ffec6c910c8, r13 00007ffec6c910d0, r14 00007ffec6c910d8
   r15 00002b7e7cc98548
  --- traceback not available

kindly give me some solution for this error


From owner-chemistry@ccl.net Mon Oct 15 09:59:01 2018
From: "David Case david.case[*]rutgers.edu" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL: Magnetic couplings using DFT in a spin frustrated system
Message-Id: <-53510-181015074658-1419-chKzFRpKWzla0G5wkLXr3g{=}server.ccl.net>
X-Original-From: David Case <david.case:_:rutgers.edu>
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Date: Mon, 15 Oct 2018 11:46:51 +0000
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Sent to CCL by: David Case [david.case-*-rutgers.edu]
On Sat, Oct 13, 2018, Henrique C. S. Junior henriquecsj() gmail.com wrote:

> I’m working with a copper trimeric system that have the
> classic triangular shape and experiences spin frustration. This is my first
> time dealing with such system and, so far, from what I’m reading, I know
> that the spins resonate between ↑↑↑ ↔ ↑↓↑ ↔ ↑↑↓ and that the triangle have
> couplings Jab, Jbc and Jca.
> 
> My question is: how it is possible, using DFT, to obtain the three magnetic
> couplings (Jab, Jbc, Jca)? I’m supposing that the strategy of breaking the
> molecule in three dimers and calculating a broken-symmetry is not going to
> work, right?

> P.S.: I’m doing my calculations using the ORCA package.

A pretty detailed description of the procedure, written by ORCA authors,
is in Patazis et al. Chem. Eur. J. 15:5108-5123 (2009).

....dave case