Similar to ground-state CCSD calculations described in Section 6.17,
single precision can be used in EOM-CC and EOM-MP2 calculations.
961
J. Chem. Theory Comput.
(2018),
14,
pp. 4088.
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Currently, the following variants of EOM are supported: EE, SF,IP, EA;
both in standard and RI/CD implementations, for energies and properties evaluation.
If you wish to use single-precision version of EOM, please first read Section 6.17 for
basic setup of single-precision coupled-cluster calculation.
Here we describe only additional EOM-specific keywords.
Precision selection is controlled by the
EOM_SINGLE_PREC keyword:
corresponds to double-precision calculation and corresponds to single-precision calculation.
EOM-specific convergence criteria are controlled by the same keywords as in the
double precision, but the same rule as for CCSD applies: too tight thresholds may
cause issues with convergence. The default Davidson threshold works well for
most cases.
961
J. Chem. Theory Comput.
(2018),
14,
pp. 4088.
Link
The keyword CC_SP_DM controls calculation of intermediates, density matrices, and for EOM calculations in the same manner as for CCSD, which is described in Section 6.17.
Calculations of analytical gradients require solving amplitude-response equations, which can be done on single precision as well; this is activated by EOM_ARESP_SINGLE_PREC = 1. For using single precision in calculating response equations for 2PA calculations, use the CC_EOM_2PA_SINGLE_PREC keyword (see also Section 7.10.20.6).
EOM_SINGLE_PREC
EOM_SINGLE_PREC
Precision selection for EOM-CC/MP2 calculations. Available in CCMAN2 only.
TYPE:
INTEGER
DEFAULT:
0
double-precision calculation
OPTIONS:
1
single-precision calculation
2
single-precision calculation is followed by double-precision clean-up iterations
RECOMMENDATION:
Do not set too tight convergence criteria when use single precision
CC_EOM_2PA_SINGLE_PREC
CC_EOM_2PA_SINGLE_PREC
Precision selection for 2PA response equations. Available in CCMAN2 only.
TYPE:
INTEGER
DEFAULT:
0
double-precision calculation
OPTIONS:
1
single-precision calculation
RECOMMENDATION:
NONE
Note: Remember to adjust convergence thresholds when using single precision.
Example 7.55 A job evaluating EOM-EA-CCSD energies for formaldehyde anion using single-precision execution combined with CD
$comment Formaldehyde anion, single-precision calculation $end $molecule 0 1 C H 1 1.127888 H 1 1.127888 2 100.546614 $end $rem BASIS = cc-pvdz METHOD = ccsd CHOLESKY_TOL = 3 EA_STATES = [1,0,0,0] CC_REF_PROP = 1 Compute properties of the CCSD reference !SP keywords CC_SINGLE_PREC = 1 CC_SP_T_CONV = 4 CC_SP_E_CONV = 6 CC_ERASE_DP_INTEGRALS = 0 ! set 1 to save disk space CC_SP_DM = 1 !EOM-specific keyword EOM_SINGLE_PREC = 1 $end
Example 7.56 Geometry optimization of a triplet excited state of uracil-water complex in single-precision setup
$molecule 0 1 N 0.034130 -.986909 0.000000 N -1.173397 .981920 0.000000 C -1.218805 -.408164 0.000000 C -0.007302 1.702153 0.000000 C 1.196200 1.107045 0.000000 C 1.289085 -.345905 0.000000 O 2.310232 -.996874 0.000000 O -2.257041 -1.026495 0.000000 H 0.049329 -1.997961 0.000000 H -2.070598 1.437050 0.000000 H -0.125651 2.776484 0.000000 H 2.111671 1.674079 0.000000 O 1.747914 -1.338382 -3.040233 H 2.180817 -1.817552 -2.333676 H 0.813180 -1.472188 -2.883392 $end $rem JOB_TYPE = opt METHOD = ccsd BASIS = cc-pvdz CC_STATE_TO_OPT = [1,1] MEM_TOTAL = 30000 EE_TRIPLETS = [1] CC_SP_T_CONV = 4 CC_SP_E_CONV = 6 CC_SINGLE_PREC = 1 EOM_SINGLE_PREC = 1 CC_SP_DM = 1 CC_EOM_PROP = 1 EOM_ARESP_SINGLE_PREC = 1 $end