

reference  This gives the reference wavefunction. It must be an object of type CLSCF for closedshell molecules and HSOSSCF for openshell molecules. The is no default. 
nfzc  The number of frozen core orbitals. The default is 0. If no atoms have an atomic number greater than 30, then the number of orbitals to be frozen can be automatically determined by specifying nfzc = auto. 
nfzv  The number of frozen virtual orbitals. The default is 0. 
memory  The amount of memory, in bytes, that each processor may use. 
method  This gives a string that must take on one of the values below. The default is mp for closedshell systems and zapt for openshell systems. 
mp  Use Mo/llerPlesset perturbation theory. This is only valid for closedshell systems. Energies and gradients can be computed with this method. 
opt1  Use the OPT1 variant of openshell perturbation theory. Only energies can be computed for openshell systems. 
opt2  Use the OPT2 variant of openshell perturbation theory. Only energies can be computed for openshell systems. 
zapt  Use the ZAPT variant of openshell perturbation theory. Only energies can be computed for openshell systems. 
algorithm  This gives a string that must take on one of the values given below. The default is memgrp for closedshell systems. For openshell systems v1 is used for a small number of processors and v2 is used otherwise. 
memgrp  Use the distributed shared memory algorithm (which uses a MemoryGrp object). This is only valid for MP2 energies and gradients. 
v1  Use algorithm V1. Only energies can be computed. The maximum number of processors that can be utilized is the number of virtual orbitals. This algorithm computes few integrals than the others, but has higher communication requirements. 
v2  Use algorithm V2. Only energies can be computed. The maximum number of processors that can be utilized is the number of shells. 
v2lb  Use a modified V2 algorithm that may compute more two electron integrals, but may get better load balance on the $O(n_athrm{basis}^5)$ part of the calculation. Only energies can be computed. This is recommended only for computations involving large molecules (where the transformation is dominant) on very many processors (approaching the number of shells). 
The v1 and v2 algorithms are discussed in Ida M. B. Nielsen and Edward T. Seidl, J. Comp. Chem. 16, 1301 (1995). The memgrp algorithm is discussed in Ida M. B. Nielsen, Chem. Phys. Lett. 255, 210 (1996).
memorygrp  A MemoryGrp object is used by the memgrp algorithm. If this is not given the program will try to find an appropriate default. 
void sc::MBPT2::compute () [protected], [virtual]
Recompute at least the results that have compute true and are not already computed. This should only be called by Result’s members.
Implements sc::Compute.
Reimplemented in sc::MBPT2_R12.
void sc::MBPT2::obsolete () [virtual]
Marks all results as being out of date. Any subsequent access to results will cause Compute::compute() to be called.
Reimplemented from sc::Compute.
Reimplemented in sc::MBPT2_R12.
void sc::MBPT2::save_data_state (StateOut &) [virtual]
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.
Reimplemented from sc::MolecularEnergy.
Reimplemented in sc::MBPT2_R12.
void sc::MBPT2::symmetry_changed () [virtual]
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
Reimplemented from sc::MolecularEnergy.
int sc::MBPT2::value_implemented () const [virtual]
Information about the availability of values, gradients, and hessians.
Reimplemented from sc::Function.
Reimplemented in sc::MBPT2_R12.
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