Highly parallelised relativistic Coupled Cluster Code

**EXACC

Highly parallelised relativistic Coupled Cluster Code. In this release only computations using the X2C Hamiltonian are possible.

Mandatory keywords

.OCCUPIED

Defines occupied orbitals. Specification of list or energy range (see Specification of orbital strings).

.OCCUPIED
energy -1.0 0.0 0.00001

.VIRTUAL

Defines virtual orbitals. Specification of list or energy range (see Specification of orbital strings).

.VIRTUAL
20..30

Optional keywords

.PRINT

Print level.

Default:

.PRINT
 0

.TCONVERG

Set convergence criteria (CC iterations, Lambda equations)

Default:

.TCONVERG
 1.0D-9

.NCYCLES

Maximum number of allowed CC iterations to solve the CC and LAMBDA equations.

Default:

.NCYCLES
 30

.EXATENSOR

This keyword activates the full multinode EXATENSOR library, which is designed for massively parallel supercomputers. The additional infrastructure needed for parallel communication makes this implementation inefficient when used for single node runs. For such purposes the use of only the TALSH library component is recommended, which is designed for one node but will make use of GPUs (if available and suitable).

Default:

Do not use EXATENSOR

.LAMBDA

Solve Lambda-equations, needs to be activated in order to compute the one particle density matrix and molecular properties.

Default:

Lambda equations are not solved

.NOTRIPLES

Deactivates computation of triples energy corrections (useful for ExaTENSOR as the current implementation is not efficient)

Default:

Triples are done

.CC2

Performs a CC2 calculation instead of the default CCSD. Currently supported only for energies.

Default:

CC2 is not activated

.MOINT_SCHEME

Expert option to choose another AO to MO integral transformation scheme. Change at your own risk.

In TALSH only schemes 3 (default) and 42 (using Cholesky decompostion) are available.

In ExaTensor schemes 1-4 and 42 are available with 42 using Cholesky decompostion. Scheme 4 is default for ExaTensor as it reduces the memory footprint by only keeping part of the AO integrals in memory. The other methds keep all AO integrals in memeory. Scheme 0 prints the memory requirements and attempts to allocate the memory without doing the calculation.

Default:

.MOINT_SCHEME
 3

.OCC_BETA

Can be used to specify a “high-spin” reference determinant with a different number of “barred” occupied orbitals, than “unbarred” occupied spinors. If .OCC_BETA is specified .OCCUPIED is interpreted as a list of unbarred (alpha) spinors. NB: alpha and beta are used in a loose sense in relativistic calculations to indicate the (un)barred spinors.

.OCC_BETA
energy -1.0 0.0 0.00001

.VIR_BETA

Can be used to specify a different number of “barred” virtual orbitals than “unbarred” occupied spinors. If .VIR_BETA is specified .VIRTUAL is interpreted as a list of unbarred (alpha) spinors. NB: alpha and beta are used in a loose sense in relativistic calculations to indicate the (un)barred spinors.

.VIR_BETA
20..30

.CCDOUBLES

Performs a CCD calculation instead of the default CCSD (switch off the contributions of single excitations).

Default:

CCDOUBLES is not activated

.EXA_BLOCKSIZE

Expert option: Number to tune the parallel distribution (branching) of the spinor spaces.

Default:

.EXA_BLOCKSIZE
 75

.TALSH_BUFF

Maximum memory (in gigabytes) used in TALSH, aim at about 80% of available memory on your machine.

Default:

.TALSH_BUFF
 50

.CHOLESKY

Threshold to define the accuracy of the Cholesky decomposition (MOINT scheme 42), resulting in inaccuracies of the computed energy of this order of magnitude (in Hartree units).

Default:

.CHOLESKY
 1.0D-9

.LSHIFT

Expert option: Level shift of orbital energies, ignored for values smaller 0.

Default:

.LSHIFT
 0.0D0