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# 6.4.2 Algorithm Control and Customization

(February 4, 2022)

The direct and semi-direct integral transformation algorithms used by Q-Chem (e.g., MP2, CIS(D)) are limited by available disk space, $D$, and memory, $C$, the number of basis functions, $N$, the number of virtual orbitals, $V$ and the number of occupied orbitals, $O$, as discussed above. The generic description of the key $rem variables are: MEM_STATIC MEM_STATIC Sets the memory for Fortran AO integral calculation and transformation modules. TYPE: INTEGER DEFAULT: 64 corresponding to 64 MB. OPTIONS: $n$ User-defined number of megabytes. RECOMMENDATION: For direct and semi-direct MP2 calculations, this must exceed OVN + requirements for AO integral evaluation (32–160 MB), as discussed above. MEM_TOTAL MEM_TOTAL Sets the total memory available to Q-Chem, in megabytes. TYPE: INTEGER DEFAULT: 8000 Corresponding to 8000 MB. OPTIONS: $n$ User-defined number of megabytes. RECOMMENDATION: Use the default, or set equal to the physical memory of your machine. Note that if the memory allocation total more than 1 GB for a CCMAN job, the memory is allocated as follows 12% MEM_STATIC 50% CC_MEMORY 35% Other memory requirements: CD_ALGORITHM CD_ALGORITHM Determines the algorithm for MP2 integral transformations. TYPE: STRING DEFAULT: Program determined. OPTIONS: DIRECT Uses fully direct algorithm (energies only). SEMI_DIRECT Uses disk-based semi-direct algorithm. LOCAL_OCCUPIED Alternative energy algorithm (see 6.4.1). RECOMMENDATION: Semi-direct is usually most efficient, and will normally be chosen by default. Example 6.1 Example of an MP2/6-31G* calculation employing the frozen core approximation. Note that the EXCHANGE$rem variable will default to HF

$molecule 0 1 O H1 O oh H2 O oh H1 hoh oh = 1.01 hoh = 105$end

$rem METHOD mp2 BASIS 6-31g* N_FROZEN_CORE fc$end


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