12.15 ALMO-CIS/TDA and Its Charge-Transfer Correction 12.15.1 Introduction 12.15.3 ALMO-CIS/TDA with Selected Fragment Occupied-Virtual Pairs

12.15.2 Job Control

(September 1, 2024)

In addition to the standard CIS job controls variables described in Section 7.2.4, there are several additional $rem variables to specify for an ALMO-CIS/ALMO-CIS+CT calculation.

LOCAL_CIS

LOCAL_CIS
       Invoke ALMO-CIS/TDA or ALMO-CIS/TDA+CT calculations.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Regular CIS/TDDFT calculations 1 ALMO-CIS/TDA without RI 2 ALMO-CIS with RI
RECOMMENDATION:
       Use 2 when running full-spectrum ALMO-CIS calculations (EIGSLV_METH = 0) Use 1 when running the iterative version of ALMO-CIS/TDA (EIGSLV_METH = 1)

EIGSLV_METH

EIGSLV_METH
       Control the method for solving the ALMO-CIS eigen-equation
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Explicitly build the Hamiltonian then diagonalize (full-spectrum) 1 Use the Davidson method (currently only available for restricted cases)
RECOMMENDATION:
       None; use 1 for ALMO-TDA calculations (0 unavailable)

NN_THRESH

NN_THRESH
       The distance cutoff for neighboring fragments (between which CT excitation occurs).
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 Do not include interfragment transitions (ALMO-CIS/TDA) $n$ Include interfragment excitations between pairs of fragments the distances between whom are smaller than $n$ $a_{0}$ (ALMO-CIS/TDA+CT)
RECOMMENDATION:
       None

Example 12.49 ALMO-CIS+CT calculation ( $r_{\mathrm{cut}}=10$ $a_{0}$ ) for all the $n=2$ states of a helium dimer.

$molecule
0 1
--
   0 1
   He      2.8    0.     0.
--
   0 1
   He      0.     0.     0.
$end

$rem
   BASIS          gen
   AUX_BASIS      rimp2-cc-pvdz
   PURECART       1111
   METHOD         hf
   FRGM_METHOD    stoll
   CIS_N_ROOTS    8
   CIS_TRIPLETS   false
   LOCAL_CIS      2 ! use RI for ALMO-CIS
   NN_THRESH      10
   POINT_GROUP_SYMMETRY false
   INTEGRAL_SYMMETRY    false
$end

$rem_frgm
   cis_n_roots 0
$end

$basis
****
HE   0
S    3    1.000000
3.84216340D+01    2.37660000D-02
5.77803000D+00    1.54679000D-01
1.24177400D+00    4.69630000D-01
S    1    1.000000
2.97964000D-01    1.00000000D+00
SP   1    1.000000
4.80000000D-02    1.00000000D+00   1.00000000D+00
****
$end

Example 12.50 Attachment-detachment density plots for the first two ALMO-CIS states of the formamide-water complex

$molecule
0 1
--
0 1
  C         1.1508059365    0.2982718924    0.0240277739
  O         0.3545181649    1.2334803420   -0.0015882208
  N         0.8104369587   -1.0072797234    0.0043506838
  H         2.2327270535    0.4686363261    0.0666232655
  H        -0.1675092286   -1.2596328526   -0.0352400180
  H         1.5210524537   -1.7122494331    0.0139809901
--
0 1
  O        -1.9693273428   -0.2999882700   -0.2293071572
  H        -1.3827632725    0.4697313642   -0.1375254289
  H        -2.7470364523   -0.0962178118    0.2907490329
$end

$rem
basis           6-31+g(d)
method          hf
scf_convergence 8
cis_n_roots     2
cis_triplets   false
thresh         12
frgm_method     stoll
local_cis       1 ! no RI when doing iterative ALMO-CIS
eigslv_meth     1 ! use iterative solver for ALMO-CIS
nn_thresh       0 ! ALMO-CIS without CT correction
make_cube_files true
plots           true
point_group_symmetry false
integral_symmetry    false
$end

$plots
grid_points 50 50 50
attachment_detachment_density 1-2
$end

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12.15.2 Job Control