From owner-nwchem-users@emsl.pnl.gov Mon Nov 26 13:47:43 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 lAQLlg30011070 for ; Mon, 26 Nov 2007 13:47:43 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id lAQLlgwr011069 for nwchem-users-outgoing-0915; Mon, 26 Nov 2007 13:47:42 -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: Ao8CABvOSkeA7zTe/2dsb2JhbAA X-IronPort-AV: E=Sophos;i="4.23,215,1194249600"; d="scan'208";a="38388721" Date: Mon, 26 Nov 2007 16:47:35 -0500 (EST) From: Wirawan Purwanto X-X-Sender: wirawan@wirawan0 To: Alessandro Bencini cc: nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] print all movecs to a text file In-Reply-To: <4742B04F.8080409@unifi.it> Message-ID: References: <20071117111634.BDD72532@mailstore.wm.edu> <473FF16C.7010403@unifi.it> <4742B04F.8080409@unifi.it> MIME-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="-1463767040-1857870118-1196113654=:20521" 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. ---1463767040-1857870118-1196113654=:20521 Content-Type: TEXT/PLAIN; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: QUOTED-PRINTABLE What system is this? What method did you use? Did you use the proper=20 symmetry restriction (C2v, D2h, or the like)? Wirawan On Tue, 20 Nov 2007, Alessandro Bencini wrote: > Some time ago I converted eigenvectors (in cartesians) from nwchem to gam= ess=20 > by proper reordering the d orbitals. A test in sto-3g. Gamess never found= the=20 > energy converged, but starts some cylces of scf. The final energy reaches= is=20 > the same as nwchem, but the vector coefficients are different. May be you= =20 > know why? > > Alessandro > > Wirawan Purwanto wrote: >> Ah, thanks for pointing this utility out! >>=20 >> Yes, the d and f (and higher) functions are ordered differently among th= ese=20 >> programs: g98, nwchem, gamess. >>=20 >> 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, b= ut=20 >> seems like the wave functions produced by these 2 packages can=20 >> interoperate. >>=20 >> If we use spherical functions (1s 3p 5d 7f ...), then none of them=20 >> interoperate. g98 will order a d function like this: >>=20 >> m=3D example amplitude: >> 0 0.3 >> +1 0.2 >> -1 0.1 >> +2 0.4 >> -2 0.5 >>=20 >> but nwchem orders it >> -2 0.5 >> -1 0.1 >> 0 0.3 >> 1 -0.2 << see below >> 2 0.4 >>=20 >> As an example above shows, for the positive odd magnetic quantum numbers= (m=20 >> =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 = the=20 >> 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. >>=20 >> Wirawan >>=20 >>=20 >> On Sun, 18 Nov 2007, Alessandro Bencini wrote: >>=20 >>> 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= =20 >>> form in double precision. >>> After that one can quite easily extract the eigenvetors. Please note=20 >>> however that d and f functions are ordered in a different way as respec= t=20 >>> to g98 and gamess, for example. I am also not sure if the eigenvectors= =20 >>> have the same normalization. >>>=20 >>> Alessandro >>>=20 >>>=20 >>> Wirawan Purwanto wrote: >>>> The vectors will be printed in the text output; you will need to extra= ct=20 >>>> it manually or using tools like perl. I think at least 6 digits are=20 >>>> printed. I don't know the easy way of reading movecs file. But it is n= ice=20 >>>> if nwchem can print out these vectors in full precision (double=20 >>>> precision, 15 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 al= l=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 >>>=20 >>>=20 >>> --=20 >>> ___________________________________________________ >>> Alessandro Bencini >>> Dipartimento di Chimica >>> Polo Scientifico dell'Universit? di Firenze >>> via della Lastruccia, 3 50019 Sesto Fiorentino (FI) >>> tel: 00390554573271 >>> fax: 00390554573372 > > > --=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 ---1463767040-1857870118-1196113654=:20521--