From owner-nwchem-users@emsl.pnl.gov Mon Nov 19 14:29:03 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id lAJMT2lF007200 for ; Mon, 19 Nov 2007 14:29:03 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id lAJMT2c7007199 for nwchem-users-outgoing-0915; Mon, 19 Nov 2007 14:29:02 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: No_SBRS X-Ironport-SBRS: None X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ao8CAL+cQUeA7zTe/2dsb2JhbAA X-IronPort-AV: E=Sophos;i="4.21,438,1188802800"; d="scan'208";a="57033926" Date: Mon, 19 Nov 2007 17:28:58 -0500 (EST) From: Wirawan Purwanto X-X-Sender: wirawan@wirawan0 To: nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] print all movecs to a text file In-Reply-To: <473FF16C.7010403@unifi.it> Message-ID: References: <20071117111634.BDD72532@mailstore.wm.edu> <473FF16C.7010403@unifi.it> MIME-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="-1463767040-1683325054-1195423323=:11591" Content-ID: Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. ---1463767040-1683325054-1195423323=:11591 Content-Type: TEXT/PLAIN; CHARSET=X-UNKNOWN; FORMAT=flowed Content-Transfer-Encoding: QUOTED-PRINTABLE Content-ID: Ah, thanks for pointing this utility out! Yes, the d and f (and higher) functions are ordered differently among=20 these programs: g98, nwchem, gamess. If we use Cartesian functions, as far as I know, the d functions are=20 ordered the same in g98 and gamess. I don't know for higher functions, but= =20 seems like the wave functions produced by these 2 packages can=20 interoperate. If we use spherical functions (1s 3p 5d 7f ...), then none of them=20 interoperate. g98 will order a d function like this: m=3D example amplitude: 0 0.3 +1 0.2 -1 0.1 +2 0.4 -2 0.5 but nwchem orders it -2 0.5 -1 0.1 0 0.3 1 -0.2 << see below 2 0.4 As an example above shows, for the positive odd magnetic quantum numbers=20 (m =3D +1, +3, ...), apparently there is a additional negative sign flippin= g=20 between the wave functions produced by nwchem and g98: you have to flip=20 the sign of the amplitudes of these functions if you want to export nwchem= =20 orbitals to g98 format, or vice versa. Gamess unfortunately does not=20 produce output in spherical basis directly; it reverts back to the=20 cartesian functions. Wirawan On Sun, 18 Nov 2007, Alessandro Bencini wrote: > In the /contrib directory of the distribution source there is a small= =20 > utility, mov2asc, that allows one to convert the .movecs file to ascii fo= rm=20 > in double precision. > After that one can quite easily extract the eigenvetors. Please note howe= ver=20 > that d and f functions are ordered in a different way as respect to g98 a= nd=20 > gamess, for example. I am also not sure if the eigenvectors have the same= =20 > normalization. > > Alessandro > > > Wirawan Purwanto wrote: >> The vectors will be printed in the text output; you will need to extract= it=20 >> manually or using tools like perl. I think at least 6 digits are printed= =2E I=20 >> don't know the easy way of reading movecs file. But it is nice if nwchem= =20 >> can print out these vectors in full precision (double precision, 15=20 >> digits). Just a suggestion for nwchem developer. >>=20 >> Wirawan >>=20 >> ---- Original message ---- >>=20 >>> Date: Sat, 17 Nov 2007 11:14:05 -0500 (EST) >>> From: Wirawan Purwanto Subject: Re: [NWCHEM] print all= =20 >>> movecs to a text file To: nwchem-users@emsl.pnl.gov >>>=20 >>> I think this is the way to do it: >>>=20 >>> dft >>> ... >>> print "final vectors" >>> ... >>> end >>>=20 >>> Good luck. >>>=20 >> >>=20 > > > --=20 > ___________________________________________________ > Alessandro Bencini > Dipartimento di Chimica > Polo Scientifico dell'Universit=E0 di Firenze > via della Lastruccia, 3 50019 Sesto Fiorentino (FI) > tel: 00390554573271 > fax: 00390554573372 ---1463767040-1683325054-1195423323=:11591--