MOLPRO

MOLPRO

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.

ee also

* GAMESS
* GAUSSIAN
* MOLCAS
* MPQC
* NWChem
* PQS
* Psi3
* Q-Chem
* TURBOMOLE
* Grace
* Global array
* Quantum chemistry computer programs

References

External links

* [http://www.molpro.net/ MOLPRO Official Site]


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