orca 5 and nbo error

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jwk
Posts: 37
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

orca 5 and nbo error

Post by jwk »

Hi,
On the Demo server, when I choose ORCA engine and specify a Natural Bond Orbitals calculation, ORCA calculates the MO's but gives the following error at the NBO section of the output file:

Now starting NBO....
NBRECVM: error reading from socket: Connection reset by peer
Stopping NBO...-------

BTW, I am getting the same error on our WebMO 19 system with ORCA 5 and NBO 7 installed.

John Keller

schmidt
Posts: 56
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: orca 5 and nbo error

Post by schmidt »

John,

This works but is still a bit of a hack in terms of implementation. One needs to update the hard-coded paths in 'run_orca.cgi' to reflect the correct paths to NBO7 (vs. NBO6). (The 'NBOEXE' and 'GENEXE' paths...)

jwk
Posts: 37
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

Re: orca 5 and nbo error

Post by jwk »

Thanks, JR,
On our systems, those lines now read as follows. Note the use of "i4". "i8" does not work.

$ENV{'NBOEXE'} = "/usr/local/nbo7/bin/nbo7.i4.exe"; #update as appropriate if using NBO
$ENV{'GENEXE'} = "/usr/local/nbo7/bin/gennbo.i4.exe"; #update as appropriate if using NBO

These are changed in the webmo server, and, If you want to avoid updating Server in Server Manager (which requires re-entering all details for each remote server in Interface Manager), just do the same edit in the /home/webmouser/ directory of the remote servers.

John Keller

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