From owner-chemistry@ccl.net Sat Oct 23 05:56:01 2021
From: "SUMANGLA ARORA arorasumangla_+_gmail.com" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL: ORCA 5.0.1 not generating .scfr file using all keywords
Message-Id: <-54481-211023055419-14962-Dhs5HdBwddkRQ16fYLk9OQ|a|server.ccl.net>
X-Original-From: "SUMANGLA  ARORA" <arorasumangla#,#gmail.com>
Date: Sat, 23 Oct 2021 05:54:18 -0400


Sent to CCL by: "SUMANGLA  ARORA" [arorasumangla::gmail.com]
Dear All,

Recently I have switched from ORCA 4.2.1 to ORCA 5.0.1. I am running the simple 
calucation with the same input keywords (!UKS TPSS d3bj def2-SVP RI def2/J uno 
uco keepdens OPT Numfreq) that I have used in ORCA 4.2.1. But in Orca 5.0.1 
after the job completion, no .scfr (for spin density plot) is generated.

Thanks


From owner-chemistry@ccl.net Sat Oct 23 07:15:00 2021
From: "Neese, Frank neese%%kofo.mpg.de" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL: ORCA 5.0.1 not generating .scfr file using all keywords
Message-Id: <-54482-211023071404-18629-hTitDK8LdE2528rtmp+xtg*|*server.ccl.net>
X-Original-From: "Neese, Frank" <neese++kofo.mpg.de>
Content-Language: en-US
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Date: Sat, 23 Oct 2021 11:13:52 +0000
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Sent to CCL by: "Neese, Frank" [neese,kofo.mpg.de]
Densities are collected in a density container BaseName.densities in ORCA 5.0.1. this density container can be read by post processing modules. 

Good luck!

Sent from my iPad

> On 23. Oct 2021, at 13:01, SUMANGLA ARORA arorasumangla_+_gmail.com <owner-chemistry~!~ccl.net> wrote:
> 
> 
> Sent to CCL by: "SUMANGLA  ARORA" [arorasumangla::gmail.com]
> Dear All,
> 
> Recently I have switched from ORCA 4.2.1 to ORCA 5.0.1. I am running the simple 
> calucation with the same input keywords (!UKS TPSS d3bj def2-SVP RI def2/J uno 
> uco keepdens OPT Numfreq) that I have used in ORCA 4.2.1. But in Orca 5.0.1 
> after the job completion, no .scfr (for spin density plot) is generated.
> 
> Thanks> 
>