Back to the main page of this manual | Input reference of CP2K version 8.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
XC /
WF_CORRELATION /
RI /
OPT_RI_BASIS
&OPT_RI_BASIS {Logical} |
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Putting the &OPT_RI_BASIS section activates optimization of RI basis. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
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Default value:
.FALSE. |
BASIS_SIZE {Keyword} |
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Specifies the size of the auxiliary basis set automatically generated as initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and NUM_FUNC are not specified. | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
MEDIUM |
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List of valid keywords:
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DELTA_I_REL {Real} |
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Target accuracy in the relative deviation of the amplitudes calculated with and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143). | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-006 |
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Alias names for this keyword: DI_REL |
DELTA_RI {Real} |
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Target accuracy in the absolute difference between the RI-MP2 and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2). | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.00000000E-006 |
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Alias names for this keyword: DRI |
EPS_DERIV {Real} |
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The derivatives of the MP2 energy with respect to the exponents of the basis are calculated numerically. The change in the exponent a_i employed for the numerical evaluation is defined as h_i=EPS_DERIV*a_i. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-003 |
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Alias names for this keyword: EPS_NUM_DERIV |
MAX_ITER {Integer} |
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Specifies the maximum number of steps in the RI basis optimization. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
50 |
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Alias names for this keyword: MAX_NUM_ITER |
NUM_FUNC {Integer} ... |
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Specifies the number of function, for each angular momentum (s, p, d ...), employed in the automatically generated initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified. | |
This keyword cannot be repeated and it expects a list of integers. | |
Default value:
-1 |
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