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new test case to test zora calculations with basis sets with very large exponents

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This commit is contained in:
Niri Govind 2016-10-24 22:26:43 +00:00
parent 38b00ea1e6
commit 7f32dc9d0c
2 changed files with 5357 additions and 0 deletions
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185
QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw Normal file
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echo
start cs-ano-uncontr
memory 1000 mb
geometry noautoz units angstrom
#symmetry c1
Cs 0. 0. 0.
end
BASIS "ao basis" spherical PRINT
#BASIS "ao basis" PRINT
#BASIS SET: ANO-RCC uncontracted
Cs s
136692484062.5 1.0
Cs s
27338496812.5 1.0
Cs s
5467699362.5 1.0
Cs s
1093539872.5 1.0
Cs s
218707974.5 1.0
Cs S
43741594.90000000 1.0
Cs S
7873687.340000000 1.0
Cs S
1852155.650000000 1.0
Cs S
504542.0300000000 1.0
Cs S
154191.0730000000 1.0
Cs S
51638.8627000000 1.0
Cs S
18660.0284000000 1.0
Cs S
7177.3364500000 1.0
Cs S
2902.8896800000 1.0
Cs S
1224.0901400000 1.0
Cs S
534.8832310000 1.0
Cs S
238.9463360000 1.0
Cs S
109.9785530000 1.0
Cs S
52.3596680000 1.0
Cs S
25.3350581000 1.0
Cs S
12.4425921000 1.0
Cs S
6.0722568400 1.0
Cs S
2.8975966000 1.0
Cs S
1.3348902800 1.0
Cs S
0.5521165600 1.0
Cs S
0.2176292000 1.0
Cs S
0.0870516800 1.0
Cs S
0.0348206700 1.0
Cs S
0.0139282700 1.0
Cs S
0.0055713100 1.0
Cs S
0.0022285200 1.0
Cs P
3127489.240000000 1.0
Cs P
459367.4460000000 1.0
Cs P
96636.8075000000 1.0
Cs P
25325.1102000000 1.0
Cs P
7898.0076800000 1.0
Cs P
2836.5943600000 1.0
Cs P
1135.9387900000 1.0
Cs P
493.7239040000 1.0
Cs P
227.9532660000 1.0
Cs P
109.8964270000 1.0
Cs P
54.4932110000 1.0
Cs P
26.8611892000 1.0
Cs P
13.5790489000 1.0
Cs P
6.8978050400 1.0
Cs P
3.3595628400 1.0
Cs P
1.6047221200 1.0
Cs P
0.6473823600 1.0
Cs P
0.2589529400 1.0
Cs P
0.1035811800 1.0
Cs P
0.0414324700 1.0
Cs P
0.0165729900 1.0
Cs P
0.0066291900 1.0
Cs D
2902.8896800000 1.0
Cs D
1224.0901400000 1.0
Cs D
534.8832310000 1.0
Cs D
238.9463360000 1.0
Cs D
109.9785530000 1.0
Cs D
52.3596680000 1.0
Cs D
25.3350581000 1.0
Cs D
12.4425921000 1.0
Cs D
6.0722568400 1.0
Cs D
2.8975966000 1.0
Cs D
1.3348902800 1.0
Cs D
0.5521165600 1.0
Cs D
0.1932408000 1.0
Cs D
0.0676342800 1.0
Cs D
0.0270537100 1.0
Cs F
1.3321720000 1.0
Cs F
0.5328690000 1.0
Cs F
0.2131470000 1.0
Cs F
0.0852590000 1.0
Cs G
1.6652000000 1.0000000
Cs G
0.2664000000 1.0000000
end
#set int:cando_txs f
set dft:no_prune T
set dft:job_grid_acc 1d-20
set dft:tol_rho 1d-30
dft
odft
mult 2
direct
convergence energy 1e-10
xc hfexch
grid lebedev Cs 950 10
end
relativistic
zora off
zora:cutoff 1d-30
modelpotential 1
end
task dft

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QA/tests/cs-ano-uncontr/cs-ano-uncontr.out Normal file
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