molpro.net

Molpro quantum chemistry package

Molpro Quantum Chemistry Software. Is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors. The Molpro team constantly works on improving and extending the functionality and documentation of the program. Any suggestions for improvements are welcome and should be sent to molpro@molpro.net. Molpro version 2015.1. You can also browse the manual here.

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Molpro quantum chemistry package | molpro.net Reviews

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Molpro Quantum Chemistry Software. Is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors. The Molpro team constantly works on improving and extending the functionality and documentation of the program. Any suggestions for improvements are welcome and should be sent to molpro@molpro.net. Molpro version 2015.1. You can also browse the manual here.

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Molpro quantum chemistry package | molpro.net Reviews

https://molpro.net

Molpro Quantum Chemistry Software. Is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors. The Molpro team constantly works on improving and extending the functionality and documentation of the program. Any suggestions for improvements are welcome and should be sent to molpro@molpro.net. Molpro version 2015.1. You can also browse the manual here.

INTERNAL PAGES

molpro.net

1

Introduction to MOLPRO

http://www.molpro.net/info/2012.1/doc/manual/node1.html

MOLPRO on the WWW. Is a complete system of ab initio. Basis sets, thus reducing the computational effort for calculations of this quality by two orders of magnitude. Using local electron correlation methods, which significantly reduce the increase of the computational cost with molecular size, accurate. The heart of the program consists of the multiconfiguration SCF, multireference CI, and coupled-cluster routines, and these are accompanied by a full set of supporting features. The package comprises.

2

New features of MOLPRO2012.1

http://www.molpro.net/info/2012.1/doc/update/node1.html

New features of MOLPRO2012.1. A summary of the features in Molpro can be found in a recent review: H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schütz,. Molpro - a general purpose quantum chemistry program package. WIRES Comput. Mol. Sci. 2. 242 (2012), doi:10.1002/wcms.82. The new features of M OLPRO. Version 2012.1 include the following. A new internally contracted MRCI code: MRCIC. Explicitly correlated multireference theories: RS2-F12, MRCI-F12. Density fitted CASSCF and CASPT2.

3

Users Manual

http://www.molpro.net/info/2012.1/doc/manual

Institut für Theoretische Chemie. Federal Republic of Germany. Main Building, Park Place, Cardiff CF10 3AT. MOLPRO on the WWW. 1 HOW TO READ THIS MANUAL. 2 RUNNING M OLPRO. 3 DEFINITION OF MOLPRO INPUT LANGUAGE. 4 GENERAL PROGRAM STRUCTURE. 9 TABLES AND PLOTTING. 12 EFFECTIVE CORE POTENTIALS. 13 CORE POLARIZATION POTENTIALS. 16 THE SCF PROGRAM. 17 THE DENSITY FUNCTIONAL PROGRAM. 19 THE MCSCF PROGRAM MULTI. 20 THE CI PROGRAM. 21 MULTIREFERENCE RAYLEIGH SCHRÖDINGER PERTURBATION THEORY. 53 THE VSCF PROGRAM (.

4

Molpro: authors and citations

http://www.molpro.net/info/authors

Molpro Quantum Chemistry Software. Molpro: authors and citations. MOLPRO is a package of ab initio. Programs written by H.-J. Werner. G Knizia, F. R. Manby. P Celani, W. Györffy, D. Kats, T. Korona. A Mitrushenkov, G. Rauhut. K R Shamasundar, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper. M J O Deegan, A. J. Dobbyn, F. Eckert. W Meyer, M. E. Mura, A. Nicklaß, D. P. O'Neill, P. Palmieri, D. Peng, K. Pflüger, R. Pitzer. M Reiher, T. Shiozaki, H. Stoll.

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http://www.archie-west.ac.uk/information/software/licensed-software

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Molpro - Jiahao's lab notebook

http://theochem.mit.edu/t/Molpro

From Jiahao's lab notebook. Compiling and installing from scratch. 1 Compile Global Arrays. Compiling and installing from scratch. Compiling Molpro from source is a rather intricate process. Here's what worked for me. Last tested: Molpro 2012.1, Intel 13.0 compilers (Composer 2013), OpenMPI 1.4.2, Global Arrays 5.1.1. 1 Compile Global Arrays. 1 If you are compiling with MPICH2. Check which compilers ./configure picks up! 2 Make sure you set the environment! From the Link Line Advisor. The BLAS LIB flag s...

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Welcome - TheoChem RGBG

http://www-schuetz.chemie.uni-regensburg.de/index.php?id=49

Chemistry & Pharmacy. Department of Chemistry &#038 Pharmacy. Institute of Physical and Theoretical Chemistry. Research Group Theoretical Chemistry. Raquo; Prof. Dr. Martin Schütz. Raquo; PD Dr. Denis Usvyat. Raquo; Klaus Ziereis. Raquo; Oliver Masur. Raquo; Gero Wlz. Raquo; Matthias Hinreiner. Raquo; David David. Raquo; Martin-J.-A. Christlmaier. Raquo; Alexander Krach. Raquo; Wintersemester 2013/2014. Raquo; Summer Semester 2013. Raquo; Practice Sheets. Raquo; Other Documents. Raquo; Main Research.

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molpro.net

Molpro quantum chemistry package

Molpro Quantum Chemistry Software. Is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors. The Molpro team constantly works on improving and extending the functionality and documentation of the program. Any suggestions for improvements are welcome and should be sent to molpro@molpro.net. Molpro version 2015.1. You can also browse the manual here.

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