From chemistry-request@ccl.net Sat Jul 31 16:14:39 2004 Received: from jilau1.Colorado.EDU (jilau1.Colorado.EDU [128.138.140.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6VLEc0D001517 for ; Sat, 31 Jul 2004 16:14:38 -0500 Received: from [192.168.0.4] (home-ppp2-165.colorado.edu [198.11.28.165]) by jilau1.Colorado.EDU (8.12.10/8.12.10/UnixOps+Hesiod) with ESMTP id i6VLLmTL181907 (version=TLSv1/SSLv3 cipher=DHE-RSA-AES256-SHA bits=256 verify=NOT); Sat, 31 Jul 2004 15:21:48 -0600 (MDT) Message-ID: <410C0D66.9020302_at_colorado.edu> Date: Sat, 31 Jul 2004 15:21:42 -0600 From: Matt Thompson User-Agent: Mozilla Thunderbird 0.7.1 (Windows/20040626) X-Accept-Language: en-us, en MIME-Version: 1.0 To: Scott Brozell CC: jmmckel_at_attglobal.net, chemistry_at_ccl.net Subject: Re: CCL:F95 to f90 converter References: <410A661C.286A0BE0_at_attglobal.net> In-Reply-To: Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Scott Brozell wrote: > Hello, > > F95 provides only very slight enhancements to F90. > In fact, I can't remember any big ones off the top of my head; > @book{metcalf96, > author = "{Michael Metcalf and John Reid}", > title = "{Fortran} 90/95 Explained", > publisher = "Oxford University Press", > address = "New York", > year = 1996 } > does mention the differences. They are, I believe, the FORALL construct, user-defined PURE and ELEMENTAL subprograms, ability to initialize pointers during definition as NULL, and derived-type initialization. There were also minor addons like the NULL and CPU_TIME function, SIGN knows about +0 and -0, and other stuff. I believe a few things were deleted too, like Hollerith in FORMAT and real DO indices. I think I've read my F95 book much too often... > However, all(?) current F90 compilers actually support the F95 standard. > For example, the ~free Intel compiler ifort. Well, from the original post, it looks like he might be using gfortran which is GNU's f95 compiler in development. It can't quite do everything right now. If it truly is heavy-f95 that a strict f90-only compiler (?) can't take, the culprit is usually one of the main changes, a FORALL, PURE, ELEMENTAL, or NULL creeping in. -- Learning just means you were wrong and they were right. - Aram Matt Thompson -- http://ucsub.colorado.edu/~thompsma/ 440 UCB, Boulder, CO 80309-0440 JILA A510, 303-492-4662 From chemistry-request@ccl.net Sun Aug 1 09:24:44 2004 Received: from web15705.mail.cnb.yahoo.com (web15705.mail.cnb.yahoo.com [202.165.102.72]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i71EOdGx018353 for ; Sun, 1 Aug 2004 09:24:40 -0500 Message-ID: <20040801143154.92889.qmail/at/web15705.mail.cnb.yahoo.com> Received: from [202.108.45.32] by web15705.mail.cnb.yahoo.com via HTTP; Sun, 01 Aug 2004 07:31:54 PDT Date: Sun, 1 Aug 2004 07:31:54 -0700 (PDT) From: Hui Chen Subject: Problem while using CASPT2 in MOLPRO To: chemistry/at/ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-819397225-1091370714=:91183" X-Spam-Status: No, hits=0.3 required=7.5 tests=HTML_MESSAGE,MK_BAD_HTML_04 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --0-819397225-1091370714=:91183 Content-Type: text/plain; charset=us-ascii Dear CCL-listers, I have a problem when I do CASPT2 calculation using MOLPRO program. I want to do the CASPT2 energy calculation for the two states of a conial intersection structure(got from Gaussian 98 optimization). The CASSCF calculation result in MOLPRO is correct(compared with G98). but the CASPT2 calculation terminated with an error as: STOP EXPD LVEC TOO SMALL statement executed My input file for MOLPRO CASPT2 calculation are: ******* ...... multi occ,33; core,0; closed,23 wf,58,1,2 state,2;weight,1,1; orbital,2140.2 start,2140.2; canonical,2140.2 RS2C occ,33; core,0; closed,23 wf,58,1,2 orbital,2140.2 state,2 ******* Who can give me some advice on this problem. Thanks in advance. ChenHui Chemistry Department, Nanjing University P.R.China __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-819397225-1091370714=:91183 Content-Type: text/html; charset=us-ascii
Dear CCL-listers,
I have a problem when I do CASPT2 calculation using MOLPRO program.
I want to do the CASPT2 energy calculation for the two states of a conial intersection structure(got from Gaussian 98 optimization). The CASSCF calculation result in MOLPRO is correct(compared with G98). but the CASPT2 calculation terminated with an error as:
 
STOP EXPD LVEC TOO SMALL statement executed
 
 
My input file for MOLPRO CASPT2 calculation are:
*******
......
 multi
 occ,33;
 core,0;
 closed,23
 wf,58,1,2
 state,2;weight,1,1;
 orbital,2140.2
 start,2140.2;
 canonical,2140.2
 
 RS2C
 occ,33;
 core,0;
 closed,23
 wf,58,1,2
 orbital,2140.2
 state,2
*******
 
Who can give me some advice on this problem. Thanks in advance.
 
 
ChenHui
Chemistry Department, Nanjing University
P.R.China

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