MrccReader
Table of Contents
1. Brief description
MrccReader extracts information from an MRCC calculation and provides the
Coulomb Vertex and the eigenenergies.
2. Algorithm call
The input file for the algorithm MrccReader
algorithm is given below.
Note that the MRCC standard output file, and the scratch files
FOCK, MOCOEF, TEDAT, and TEINT must be present in the current directory.
You can use ln -s /path/to/TEINT to avoid large file copies.
An example input block is given by:
- name: MrccReader in: fnoFactor: 8 mrccStdOut: mrcc.out fnoApprox: 0 out: coulombVertex: CoulombVertex eigenEnergies: EigenEnergies
The standard output of MRCC is used to parse the system dimensions (see below).
Alternatively, if the MRCC standard output is not provided, we can input the
system dimensions directly:
- name: MrccReader in: fnoFactor: 8 fnoApprox: 0 nocc: 5 nvir: 353 ncore: 1 ndfbasis: 877 out: coulombVertex: CoulombVertex eigenEnergies: EigenEnergies
3. Algorithm input
| Keyword | Value |
|---|---|
fnoFactor |
Number of FNO per occupied orbital |
fnoApprox |
approximative FNO |
mrccStdout |
Standard output of the Mrcc calculation |
nocc |
number of occupied orbitals |
nvir |
number of virtual orbitals |
ncore |
number of core orbitals |
ndfbasis |
number of auxiliary basis functions |
3.1. fnoFactor
Number of frozen natural orbitals (FNO) per occupied orbital. If
fnoFactor=0, all virtual orbitals will be considered.
3.2. fnoApprox
Pseudo-boolean (i.e. use 0 or 1) flag that determines whether to use MP2-based
natural orbitals (0) or an approximative variant (1). See
Ref.(Grüneis et al. 2011)
3.3. mrccStdout
Name of the standard output file of the corresponding MRCC calculation,
which must be located in the current directory.
The algorithm will parse the provided standard output of the MRCC calculation.
We have to extract the following numbers from the file:
- Number of electrons
- Number of core electrons
- Number of basis functions (conventional basis)
- Number of auxiliary basis functions (fitting basis for the correlation)
Note: if the stdout file is not provided in the Cc4s input file, one can control the system
dimensions via nocc, nvir, ncore, and ndfbasis,
3.4. nocc
Number of occupied orbitals in the correlation calculation.
3.5. nvir
Number of virtual orbitals (in the full Gaussian-type basis).
3.6. ncore
Number of core electrons frozen in the correlation calculation.
3.7. ndfbasis
Number of auxiliary basis function of the fitting basis for the correlation part.
4. Sample stdout of a Cc4s calculation
A typical output of this algorithm reads:
step: 1, MrccReader nocc: 16 nvir: 1883 nbf: 1904 ndf: 3600 Mp2 correlation energy(full basis): -0.9527474409 Finished constructing FNO from Mrcc-AO-Vertex number of holes No: 16 number of particles Nv: 96 number of states Np: 112 realtime 177.089338463 s --