MOLPRO is a software package used for accurate ab initio quantum chemistry calculations.[1] It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors.
The emphasis in the program is on highly accurate computations, with extensive treatment of the electron correlation problem through the multireference configuration interaction, coupled cluster and associated methods. Integral-direct local electron correlation methods reduce the increase of the computational cost with molecular size. Accurate ab initio calculations can then be performed for larger molecules. With new explicitly correlated methods the basis set limit can be very closely approached.
^Young, David (2001). "Appendix A. A.2.6 MOLPRO". Computational Chemistry. Wiley-Interscience. p. 338. ISBN 978-0-471-33368-5.
MOLPRO is a software package used for accurate ab initio quantum chemistry calculations. It is developed by Peter Knowles at Cardiff University and Hans-Joachim...
Gabedit is a graphical user interface to GAMESS (US), Gaussian, MOLCAS, MOLPRO, MPQC, OpenMopac, PC GAMESS, ORCA and Q-Chem computational chemistry packages...
is incorporated into many quantum chemistry packages, including NWChem, MOLPRO, UTChem, MOLCAS, and TURBOMOLE. The GA library is also incorporated into...
Yes Yes Yes MOLCAS Yes Yes Yes No Yes Yes Yes Yes Yes No No No No No No MOLPRO Yes Yes Yes No Yes Yes Yes Yes Yes Yes No No No No No NWChem Yes Yes Yes...
program. Reads output from the ab initio packages GAMESS (US), Gaussian, MOLPRO, PySCF and from semi-empirical packages such as MOPAC, and supports a number...
using wave functions at displaced geometries. This is the procedure used in MOLPRO. First order accuracy can be achieved with forward difference formula: (...
J.H. van Lenthe. GAMESS (US), has links to interface VB2000, and XMVB. MOLPRO and MOLCAS include code by David L. Cooper for generating Spin Coupled VB...
an equal footing. It has interfaces to the ab initio software packages MOLPRO, MOLCAS, ORCA (quantum chemistry program), Gaussian (software), TURBOMOLE...
sense, there are two types of them: in quantum chemistry programs like MOLPRO or DALTON the second moment operator is a tensor defined as the sum of the...
from Quantemol-N are the use of UKRMol+ instead of UKRMol and utilising Molpro software for molecular target setups. These changes resulted in higher accuracy...
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