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...
10 KB (932 words) - 05:45, 15 August 2023
CPMD CRUNCH CRYSTAL Firefly GAMESS (UK) GAMESS (US) Gaussian Jaguar MOLCAS MOLPRO ONETEP OpenAtom ORCA PLATO PQS Q-Chem Quantemol Scigress Spartan TeraChem...
32 KB (3,641 words) - 18:25, 23 August 2024
commercial / LGPL Fortran, C, C++, Python, Perl Yes Yes Yes Yes, HDF5 Unknown MOLPRO Commercial Fortran Yes Yes Yes Unknown Unknown MOPAC Free, LGPL Fortran...
27 KB (510 words) - 01:38, 18 September 2024
Gabedit is a graphical user interface to GAMESS (US), Gaussian, MOLCAS, MOLPRO, MPQC, OpenMopac, PC GAMESS, ORCA and Q-Chem computational chemistry packages...
2 KB (105 words) - 07:32, 7 February 2023
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...
26 KB (2,504 words) - 16:04, 26 June 2024
CPMD CRUNCH CRYSTAL Firefly GAMESS (UK) GAMESS (US) Gaussian Jaguar MOLCAS MOLPRO ONETEP OpenAtom ORCA PLATO PQS Q-Chem Quantemol Scigress Spartan TeraChem...
2 KB (71 words) - 13:59, 20 March 2024
an equal footing. It has interfaces to the ab initio software packages MOLPRO, MOLCAS, ORCA (quantum chemistry program), Gaussian (software), TURBOMOLE...
4 KB (357 words) - 22:51, 19 March 2024
using wave functions at displaced geometries. This is the procedure used in MOLPRO. First order accuracy can be achieved with forward difference formula: (...
21 KB (2,761 words) - 06:50, 16 September 2024
Stuttgart. Then, Meyer named it “MOLPRO” and used Gaussian lobe basis sets. In the 1970s, the current version of MOLPRO added a number of advanced methods...
13 KB (1,465 words) - 20:46, 22 July 2024
directly integrated into many quantum chemistry packages such as MOLCAS, Molpro, DALTON, PySCF and ORCA. The research performed into the development of...
18 KB (3,299 words) - 14:59, 12 August 2023