From owner-nwchem-users@emsl.pnl.gov Wed Feb 16 07:35:15 2005 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id j1GFZFUI017902 for ; Wed, 16 Feb 2005 07:35:15 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j1GFZFGM017901 for nwchem-users-outgoing; Wed, 16 Feb 2005 07:35:15 -0800 (PST) Date: Wed, 16 Feb 2005 10:35:12 -0500 From: Beck Eric Capt AFIT/ENP Subject: Integral file manipulation programs To: nwchem-users@emsl.pnl.gov Message-id: <5CFAE2F0BB15E848882F88C79BC764C869B070@ms-afit-05.afit.edu> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.0.6487.1 Content-type: multipart/alternative; boundary="----_=_NextPart_001_01C5143D.1AF38B3A" Thread-Topic: Integral file manipulation programs Thread-Index: AcUUPRrulcFb1xrdR1GiZmtTT0vYWg== content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 16 Feb 2005 15:35:12.0717 (UTC) FILETIME=[1AEC1FD0:01C5143D] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C5143D.1AF38B3A Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Greetings, I'm aware that NWChem offers numerous utilities within the API to do various manipulations of the various objects of a calculation (geometries, integrals, etc.). =20 I would like to be able to use the integral and movecs files as input to other programs, specifically COLUMBUS. =20 Does anyone know of any standalone programs written that are able to read and decipher the NWChem integral files that can serve as a front end to a conversion program? Thanks in advance, Eric Beck ------_=_NextPart_001_01C5143D.1AF38B3A Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Integral file manipulation programs

Greetings,

I'm aware that NWChem offers numerous = utilities within the API to do various manipulations of the various = objects of a calculation (geometries, integrals, etc.).  =

I would like to be able to use the = integral and movecs files as input to other programs, specifically = COLUMBUS. 

Does anyone know of any standalone = programs written that are able to read and decipher the NWChem integral = files that can serve as a front end to a conversion program?

Thanks in advance,
Eric Beck

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