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	PGI \| Resources \| 32-bit MOLPRO Tips & Techniques (Site not responding. Last check: 2007-10-14)
		This guide was created for MOLPRO serial version 2002.9 when building from the source files using PGI Release 6.0 pgf90 on a 32-bit x86 system running Linux.
		MOLPRO source code, binaries and documentation are copyrighted materials and may only be distributed under licence.
		MOLPRO is a "self-check" program since a program will only run to completion if no errors occur.
	www.pgroup.com /resources/molpro/molpro2002.9_pgi60_32.htm (608 words)

	ATN Bioscience Computing - Application: Molpro (Site not responding. Last check: 2007-10-14)
		Molpro modules can be accessed with a SGI Desktop (IRIX 6.5) with an AFS Client installed.
		A line "molpro" is shown which indicated that the environment for Molpro is already set.
		Supported desktops for running Molpro is currently limited to IRIX 6.5 and Linux 2.4 only.
	www.unc.edu /atn/asg/applications/molpro/setup_unix.html (261 words)

	NERSC Chemistry Software: MOLPRO
		MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations, written and maintained by H.-J. Werner and P. Knowles, and containing contributions from a number of other authors.
		As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods.
		MOLPRO has three main files which contain information which can be used for a restart: file 1 is the main file, holding basis set, geometry, and the one and two electron integrals; file 2 is the dump file and used to store the wavefunction information, i.e.
	www.nersc.gov /nusers/resources/software/apps/chemistry/molpro (491 words)

	Molpro on dirac
		Molpro apparently likes your input file to be called something.com, and the output file is then called something.log.
		It will create a file called rundat in your working directory, giving the node on which the job is running and the name of the scratch directory.
		If molpro crashes the scratch directory will still be deleted, but if you kill the job, you should delete the scratch directory yourself, getting the information from the rundat file.
	www.chm.bris.ac.uk /compres/diracmolpros.html (351 words)

	Molpro quantum chemistry package
		Molpro is a complete system of ab initio programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. Knowles, and containing contributions from a number of other authors.
		The Molpro package for first-principles electronic structure computation is oriented towards accurate and efficient description of electron correlation effects.
		It has particular strengths in the areas of strong static correlation (multireference methods), and also low-scaling methods for large molecules (local correlation), and these areas will be addressed in the workshop.
	www.molpro.net (300 words)

	MOLPRO
		Note that MOLPRO calculates memory in 8-byte words, and that 1 MWord is 1000 words in the MOLPRO language.
		As provided by the vendors, MOLPRO is started by invoking a serial C wrapper executable (see Table 2) at first, which does the setup of the true MOLPRO run.
		The MOLPRO config files are read line by line by the C wrapper executable.
	www.hlrn.de /doc/molpro (3159 words)

	PGI \| Resources \| 64-bit MOLPRO Tips & Techniques
		This guide is intended to help PGI customers install, build, and run a complete system of ab initio programs for molecular electronic structure calculations (MOLPRO) from source files using PGI 5.2 compilers on a 64-bit Linux system.
		This guide was created for MOLPRO serial version 2002.6 when building from the source files using PGI Release 5.2-1 pgf90 on a 64-bit AMD64 system running Linux.
		The following are a list of MOLPRO known issues when using the PGI compilers with options "-fastsse -Mnoflushz".
	www.pgroup.com /resources/molpro/molpro2002.6_pgi52_64.htm (731 words)

	ATN Bioscience Computing - Application: Molpro (Site not responding. Last check: 2007-10-14)
		Before accessing Molpro modules on SciComp, the following steps should be performed.
		If setup for Molpro with ipm command has been done before, skip steps 2 and 3.
		A line "molpro" is shown to indicate that the environment for Molpro is already set.
	www.unc.edu /atn/asg/applications/molpro/setup_chastity.html (203 words)

	Computational Chemistry at NCSA (Site not responding. Last check: 2007-10-14)
		MOLPRO is a system of ab initio programs for molecular electronic structure calculations.
		The Molpro documents are available online at their web site.
		A special script is available to execute MOLPRO in interactive or batch mode on all machines.
	archive.ncsa.uiuc.edu /UserInfo/Resources/Software/CHEM/molpro.html (106 words)

	[No title]
		Options as detailed below may be given, in order of decreasing priority, on the command line, in the environment variable MOLPRO, or in the files./molpro.rc, $HOME/.molprorc, and molpro.rc in the system directory.
		Normally these options should not be given, since the program tries to use what is given in -d to optimally distribute the I/O. There are a number of other options for tuning and system parameters, but these do not concern the general user.
		It is not usually necessary to specify any of these options; the defaults are installation dependent and can be found in the system configuration file molpro.rc in the same directory as the molpro command itself.
	www.chem.tamu.edu /LMS/molpro.html (535 words)

	MOLPRO 96 @ ZIB (Site not responding. Last check: 2007-10-14)
		Currently MOLPRO Version 96.4 is available on the Cray J932 (crassus) at ZIB.
		In the past it was impossible to make a NQS checkpoint of MOLPRO jobs since each scratch file was unlinked after its opening.
		To release the disk space after MOLPRO is terminated please make sure that the directory for scratch files is removed at the job end (this is done automatically if the default ZIB environment is used).
	www.zib.de /zibdoc/sw/chem/Xact/MolPro/molpro96.html (324 words)

	Computational Chemistry at CSRSRC - MOLPRO (Site not responding. Last check: 2007-10-14)
		MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations.
		MOLPRO is available to all CSRSRC users on the following machines:
		The MOLPRO documentation is available on-line, as well as a manual page and a postscript document.
	www.istm.cnr.it /csrsrc/sw_molpro.html (163 words)

	Re: [molpro-user] Shared memory problem using RPMs
		molpro checks that the machine returned by gethostname is in the node list.
		There is a --mpirun-nolocal flag to molpro but I'm not sure if this is the right thing to disable this.
		The intel premier support page has just released version 8.1 of the intel compiler which has the EM64 technology which is analagous to x86_64 so can produce 64bit code which runs on opteron.
	www.mail-archive.com /molpro-user@molpro.net/msg00325.html (402 words)

	MOLPRO (Site not responding. Last check: 2007-10-14)
		MOLPRO is a package of ab initio programs designed by H.-J. Werner and P.
		This must be done both in interactive and in NQE or LoadLeveler scripts.
		The manual of MOLPRO 2002.1 as well as more information is at
	sirio.cineca.it /HPSystems/Software/molpro.html (106 words)

	Molpro version 2002 (Site not responding. Last check: 2007-10-14)
		Molpro version 2002.6 has been released, and is now generally available.
		The existing licence agreement remains in place alongside the new one.
		Please note that, in order to concentrate resources where they can have the most effect, there are no further plans to fix any problems associated with versions of Molpro earlier than 2002.1.
	wwwdev1.molpro.net /release.html (215 words)

	Running Molpro on IBM Regatta (Site not responding. Last check: 2007-10-14)
		Please use the following command to run Molpro 2002.3 on IBM Regatta:
		You will be asked to enter the wall clock time and the amount of memory required for running your Molpro calculations:
		This is an estimate time for your Molpro job.
	www.ncsa.uiuc.edu /UserInfo/Resources/Software/CHEM/molproibm.html (67 words)

	Molpro 2002 Installation Instructions for Linux
		MolPro is a commercial software product, and a license must be purchased from www.molpro.net.
		Optionally, obtain and install optimized BLAS libraries from the Molpro website, the Intel/Sandia ASCI project, the ATLAS website, or Goto's library from the van de Geijn group.
		Note that on Redhat Linux 9, the ctype workaround described in the ifc installation instructions must be implemented in order to link pre-compiled object file(s) distributed with Molpro.
	www.webmo.net /support/molpro2002.html (359 words)

	6.1 Running MOLPRO (Site not responding. Last check: 2007-10-14)
		On Unix systems, MOLPRO is accessed using the molpro unix command.
		MOLPRO's execution is controlled by user-prepared data; if datafile is not given on the command line, the data is read from standard input, and program results go to standard output.
		Otherwise, data is taken from datafile, and the output is written to a file whose name is generated from datafile by removing any trailing suffix, and appending
	www.theochem.kun.nl /molpro98.1/doc/manual/node8.html (146 words)

	[No title] (Site not responding. Last check: 2007-10-14)
		The highly correlated molecular electronic structure package MolPro has recently been acquired and installed at the ASC MSRC on the Origin 2000.
		MolPro is a suite of ab initio quantum chemistry programs for the prediction of high level electronic structure effects in molecules.
		where [$JOB] is the prefix for your MolPro input file (filename must be of the form [$JOB].in), and $nprocs is the number of processors to use.
	www.osc.edu /PET/CCM/arl/ccm/asc-tips/molpro/molpro.html (282 words)

	Molecular Science Computing Facility: Software - Running MOLPRO on MPP2
		Max error for energy= else table,state,energy,e_exc save,test.log title,Results for job h2o_eom.com title,No errors in h2o_eom.test, max error for energy= endif --- (3) Job submission Users are encouraged to submit MOLPRO jobs using the script submit_molpro, located at /home/scicons/scripts.
		This script will help users to prepare a submitting script, set the necessary environment variables, and submit the job to the queue automatically.
		The submit_molpro script can be used either interactively or as one command line: (a) Interactive submission: Users just need to type submit_molpro: Input filename for MOLPRO (e.g.
	mscf.emsl.pnl.gov /software/running_molpro.shtml (322 words)

	Computational Chemistry Pre-Compiled Binaries for Linux (Site not responding. Last check: 2007-10-14)
		Goto the Molpro website, and follow the "Download" menu, enter your Molpro username and password when prompted, find the most recent version with binary code, and download the appropiate RPM file, e.g., "Version 2002.6 for architecture i386, standard code, serial (Patchlevel 27)"
		Insert your molpro license token into the invocation file
		Visit the NWChem homepage and request a copy of NWChem from their download page.
	www.webmo.net /support/linux_binaries.html (810 words)

	SAL- Other Scientific Fields - Chemistry, Biology & Related - MOLPRO (Site not responding. Last check: 2007-10-14)
		SAL- Other Scientific Fields - Chemistry, Biology & Related - MOLPRO
		As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations for small molecules, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods.
		Unix, and MOLPRO is known to work on Linux
	ceu.fi.udc.es /SAL/Z/2/MOLPRO.html (103 words)

	[No title] (Site not responding. Last check: 2007-10-14)
		Anybody who is interested to use the Portland compiler for Molpro should get patch 98.1.linux_portland.sh from the Molpro Web page.
		With this patch all should work nicely (at least it does for me!).
		> To: chemistry $#at#$ www.ccl.net > Subject: CCL:Porting Molpro 98.1 on linux system > > > Dear CCL readers, > > I've tried to compile Molpro 98.1 on linux machine.
	www.ccl.net /cgi-bin/ccl/message.cgi?1999+01+29+003+raw (248 words)

	SGI - Third Party Applications Directory
		Directory Home > Solutions for IRIX > Product Index > List by M >
		MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations, written and maintained by H.-J. Werner and P.J. Knowles, and containing contributions from a number of other authors.
		As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations for small molecules, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and related methods.
	www.sgi.com /products/appsdirectory.dir/irix/products/m/946998.html (114 words)

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