CC4S

Export a restricted RI-HF reference and CC4S input after converged single-point SCF. Requires RI_FLAVOR MO, XC_FUNCTIONAL NONE, HF FRACTION 1 and identical HF and RI operators. Use COULOMB for molecules or TRUNCATED for neutral, fully periodic Gamma-point cells. Dense implementation for small systems; no k-point sampling. FILENAME sets the common file prefix; exact names (=name) and stdout are unsupported. [Edit on GitHub]

Subsections

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Keyword descriptions

SECTION_PARAMETERS

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Type: enum
Default: OFF
Lone keyword: SILENT
Usage: silent

Description: Level starting at which this property is printed [Edit on GitHub]

Valid values:

ON
OFF
SILENT
LOW
MEDIUM
HIGH
DEBUG

ADD_LAST

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Type: enum
Default: NO
Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

Description: If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step. [Edit on GitHub]

Valid values:

NO Do not mark last iteration specifically
NUMERIC Mark last iteration with its iteration number
SYMBOLIC Mark last iteration with lowercase letter l

AMPLITUDES_CONVERGENCE

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Type: real
Default: 1.00000000E-006

Description: CC4S amplitude convergence threshold. [Edit on GitHub]

Mentions: ⭐CC4S interface

COMMON_ITERATION_LEVELS

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Type: integer
Default: 2
Usage: COMMON_ITERATION_LEVELS <INTEGER>

Description: How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file) [Edit on GitHub]

ENERGY_CONVERGENCE

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Type: real
Default: 1.00000000E-007

Description: CC4S correlation-energy convergence in Hartree. [Edit on GitHub]

Mentions: ⭐CC4S interface

FILENAME

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Type: string
Default: cc4s
Value must be double-quoted if followed by inline comments.
Usage: FILENAME ./filename

Description: Controls part of the filename for output.

Use __STD_OUT__ (exactly as written here) for the screen or standard logger (stdout).
Use filename to obtain projectname-filename with projectname defined by &GLOBAL/PROJECT_NAME.
Use ./filename to get a filename with a middle name (if present), iteration numbers and extension always added to the filename.
Use =filename to get filename always exactly as typed, but please note that this can lead to clashes of filenames. [Edit on GitHub]

Mentions: ⭐CC4S interface

LOG_PRINT_KEY

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Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEY <LOGICAL>

Description: This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written) [Edit on GitHub]