new test cases

This commit is contained in:
Niri Govind 2013-01-04 18:25:55 +00:00
parent d1478ea410
commit 49700442b9
4 changed files with 295 additions and 1452 deletions

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@ -1,38 +0,0 @@
echo
start cho_bp
title cho_bp
memory total 800 stack 400 heap 50 global 350 mb
geometry noautoz units angstrom nocenter
symmetry c1
C 10.00000000 20.00000000 30.00000000
O 11.18337200 20.00000000 30.00000000
H 9.36848179 20.94387462 30.00000000
end
basis
"*" library 6-311G**
end
charge 0
property
shielding
end
set dft:tol_rho 1d-30
set int:acc_std 1d-32
set int:cando_txs f
set dft:job_grid_acc 1d-20
dft
odft
mult 2
grid xfine
direct
xc becke88 perdew86
convergence energy 1e-8 diis 80 ncyds 80 damp 0
end
task dft property

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@ -1,6 +1,7 @@
echo
start cho_bp
title cho_bp
start cho_cs_analytic
title cho_cs_analytic
memory total 800 stack 400 heap 50 global 350 mb