Search results
There is a page named "MOLPRO" on Wikipedia
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) - 12:46, 17 July 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
- 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
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
integration and differentiation, splines, interpolation, and smoothing. GROMACS MOLPRO NAMD Visual Molecular Dynamics AptPlot Free and open-source software portal...7 KB (510 words) - 08:44, 14 August 2024- using wave functions at displaced geometries. This is the procedure used in MOLPRO. First order accuracy can be achieved with forward difference formula: (...22 KB (2,873 words) - 07:39, 12 July 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 (167 words) - 08:31, 12 August 2023
- is incorporated into many quantum chemistry packages, including NWChem, MOLPRO, UTChem, MOLCAS, and TURBOMOLE. The GA library is also incorporated into...6 KB (461 words) - 21:33, 7 June 2024
CASSCF AIMS Gpawa RT-TDKS MFE ChemShella MRCI/OMx FSSH Molcas SA-CASSCF FSSH Molpro CASSCF, MS-CASPT2 AIMS Mopaca FOMO-CI FSSH and AIMS (IC and ISC) Octopus...19 KB (1,862 words) - 11:23, 11 August 2024- and its predecessor Quantemol-N are based on UKRmol/UKRmol+ and employ MOLPRO package for electron configuration calculations. UK Molecular R-matrix Codes...6 KB (727 words) - 06:59, 22 August 2024
- 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...3 KB (395 words) - 04:12, 13 March 2024
- programs ADF CHARMM CP2K GAMESS (US) GAMESS (UK) Gaussian (software) MOLCAS MOLPRO MPQC NWChem ORCA Psi3 Firefly Quantemol Spartan TeraChem TURBOMOLE Kong...25 KB (2,642 words) - 17:23, 6 January 2024
- 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...4 KB (255 words) - 20:04, 29 January 2024
- code, due to J. H. van Lenthe. CP2K GAMESS (US) Gaussian (software) MOLCAS MOLPRO MPQC NWChem PSI (computational chemistry) (Psi3) Firefly (computer program)...3 KB (206 words) - 17:34, 12 July 2023
- 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...13 KB (2,031 words) - 20:36, 3 July 2023
