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fixed basis: ANO-DZ for Si (BASIS_SET), and DZVP-GTH-BLYP for Li (ALL_BASIS_SETS)

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svn-origin-rev: 17545
This commit is contained in:
Vladimir Rybkin 2016-11-10 15:34:43 +00:00
parent 26531f47b7
commit 4287be85ca
2 changed files with 2 additions and 5 deletions
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2
data/ALL_BASIS_SETS
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@ -3970,7 +3970,7 @@ Li DZV-GTH-BLYP
0.0261032845 -0.0035737781 0.5290064307 1.0000000000
#
Li DZVP-GTH-BLYP
2
1
1 0 1 6 3 3
9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0000000000 0.0000000000 0.0000000000
4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0000000000 0.0000000000 0.0000000000

5
data/BASIS_SET
View file

@ -106,7 +106,7 @@ O DZ-ANO
0.1607810000 0.1457409000 0.8297734000
#
Si DZ-ANO
4
3
1 0 0 17 5
250095.9700000000 0.0000681500 -0.0000182000 0.0000047000 -0.0000049000 0.0000068800
35803.2000000000 0.0004801700 -0.0001278000 0.0000330500 -0.0000348000 0.0000473500
@ -144,9 +144,6 @@ Si DZ-ANO
0.3112787000 0.5081316400 0.4895933200
0.1224809000 0.3511753500 0.1138756000
0.0489924000 0.2507112700 -0.9848990000
4 3 3 2 1
0.8000000000 0.7000000000
0.3000000000 0.4000000000
#
################################################################################
#