mirror of
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new sodft test with so ecps included. so-ecps will be moved to an appropriate location later
This commit is contained in:
Niri Govind
parent
94e307a1d4
commit
9db2ab305c
6 changed files with 2702 additions and 0 deletions
160
QA/tests/at2-sodft/LIB_SOECPS/AVTZ-2c
Normal file
160
QA/tests/at2-sodft/LIB_SOECPS/AVTZ-2c
Normal file
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@ -0,0 +1,160 @@
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basis "At_AVTZ-2c" Spherical #"aug-cc-pVTZ-PP" modifiee DolgStoll JChemPhys03 + 2c patch in PCCP2006 Klopper-Weigend
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At S
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2405.3100000 0.0001700 -0.0000820 0.0000000 0.0000000 0.0000000
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365.5650000 0.0008190 -0.0004930 0.0000000 0.0000000 0.0000000
|
||||
41.9062000 0.0224870 -0.0054020 0.0000000 0.0000000 0.0000000
|
||||
26.2026000 -0.1576560 0.0531700 0.0000000 0.0000000 0.0000000
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||||
16.3915000 0.4528990 -0.1887440 0.0000000 0.0000000 0.0000000
|
||||
7.0834100 -0.9917430 0.4997270 0.0000000 0.0000000 0.0000000
|
||||
2.0331300 0.9225040 -0.7071970 0.0000000 0.0000000 0.0000000
|
||||
1.0700700 0.5052420 -0.4337520 0.0000000 0.0000000 0.0000000
|
||||
0.3760710 0.0285560 0.6125730 1.0000000 0.0000000 0.0000000
|
||||
0.1794470 -0.0061480 0.6113530 0.0000000 1.0000000 0.0000000
|
||||
0.0818330 0.0013480 0.1365100 0.0000000 0.0000000 0.0000000
|
||||
0.0966000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
|
||||
At S
|
||||
0.0384000 1.0000000
|
||||
At P
|
||||
20.2970000 -0.0118100 0.0010180 0.0000000 0.0000000
|
||||
12.7312000 0.1669480 -0.0512500 0.0000000 0.0000000
|
||||
8.0003400 -0.4251720 0.1534750 0.0000000 0.0000000
|
||||
2.4479600 0.5371220 -0.2616100 0.0000000 0.0000000
|
||||
1.3108200 0.5267320 -0.2555450 0.0000000 0.0000000
|
||||
0.6458650 0.1326450 0.0133140 0.0000000 0.0000000
|
||||
0.3337580 0.0045660 0.4434770 0.0000000 0.0000000
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||||
0.1461660 0.0028370 0.5252820 0.0000000 0.0000000
|
||||
0.0608710 -0.0000470 0.1879620 0.0000000 0.0000000
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||||
0.5686000 0.0000000 0.0000000 1.0000000 0.0000000
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0.0929000 0.0000000 0.0000000 0.0000000 1.0000000
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At P
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||||
32.000000000 -0.50000000000E-03
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16.000000000 -1.0000000000
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At P
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8.0000000000 -1.0125000000
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4.0000000000 0.74500000000
|
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At P
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2.0000000000 1.0000000000
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||||
At P
|
||||
0.0368000 1.0000000
|
||||
At D
|
||||
70.9454000 0.0006200 0.0000000 0.0000000
|
||||
16.2560000 0.0096710 0.0000000 0.0000000
|
||||
7.3603200 -0.0734590 0.0000000 0.0000000
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||||
2.9233600 0.2525880 0.0000000 0.0000000
|
||||
1.5991200 0.4379470 0.0000000 0.0000000
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||||
0.8340870 0.3400530 0.0000000 0.0000000
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||||
0.4081410 0.1230670 1.0000000 0.0000000
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||||
0.1683000 0.0128990 0.0000000 1.0000000
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||||
At D
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||||
3.0000000000 1.0000000000
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||||
At D
|
||||
0.0686000 1.0000000
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||||
At F
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0.3719000 1.0000000
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At F
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0.1703000 1.0000000
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END
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basis "I_AVTZ-2c" Spherical #"aug-cc-pVTZ-PP" modifiee PetersonStoll JPhysChemA06 + 2c patch in PCCP2006 Klopper-Weigend
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I S
|
||||
5.546500E+03 1.560000E-04 -7.300000E-05 0.000000E+00 0.000000E+00 0.000000E+00
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8.382140E+02 9.860000E-04 -5.080000E-04 0.000000E+00 0.000000E+00 0.000000E+00
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1.821870E+02 2.792000E-03 -1.158000E-03 0.000000E+00 0.000000E+00 0.000000E+00
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3.121230E+01 -4.325100E-02 1.219300E-02 0.000000E+00 0.000000E+00 0.000000E+00
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1.953140E+01 2.341340E-01 -8.785400E-02 0.000000E+00 0.000000E+00 0.000000E+00
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8.240990E+00 -7.509430E-01 3.382000E-01 0.000000E+00 0.000000E+00 0.000000E+00
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2.194550E+00 8.829680E-01 -5.765500E-01 0.000000E+00 0.000000E+00 0.000000E+00
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1.109110E+00 4.620610E-01 -4.092980E-01 0.000000E+00 0.000000E+00 0.000000E+00
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3.746410E-01 2.228600E-02 5.674590E-01 1.000000E+00 0.000000E+00 0.000000E+00
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1.770800E-01 -4.353000E-03 6.124890E-01 0.000000E+00 1.000000E+00 0.000000E+00
|
||||
8.106100E-02 1.102000E-03 1.432310E-01 0.000000E+00 0.000000E+00 0.000000E+00
|
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1.001000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
|
||||
I S
|
||||
4.120000E-02 1.0000000
|
||||
I P
|
||||
1.889880E+02 5.850000E-04 -2.560000E-04 0.000000E+00 0.000000E+00
|
||||
2.128680E+01 3.692300E-02 -1.168200E-02 0.000000E+00 0.000000E+00
|
||||
1.003960E+01 -2.353240E-01 8.319200E-02 0.000000E+00 0.000000E+00
|
||||
3.451800E+00 3.414830E-01 -1.569700E-01 0.000000E+00 0.000000E+00
|
||||
1.974560E+00 5.347880E-01 -2.245180E-01 0.000000E+00 0.000000E+00
|
||||
1.024200E+00 2.651410E-01 -1.144510E-01 0.000000E+00 0.000000E+00
|
||||
4.494370E-01 2.578700E-02 3.753560E-01 0.000000E+00 0.000000E+00
|
||||
1.866480E-01 5.220000E-04 5.751360E-01 0.000000E+00 0.000000E+00
|
||||
7.348100E-02 6.060000E-04 2.459170E-01 0.000000E+00 0.000000E+00
|
||||
5.981000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
|
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9.618000E-02 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
|
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I P
|
||||
3.590000E-02 1.0000000
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I P
|
||||
12.000000000 -0.30000000000
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6.0000000000 1.0000000000
|
||||
I D
|
||||
1.326620E+02 5.720000E-04 0.000000E+00 0.000000E+00
|
||||
3.760540E+01 4.402000E-03 0.000000E+00 0.000000E+00
|
||||
1.038910E+01 -4.092200E-02 0.000000E+00 0.000000E+00
|
||||
6.490170E+00 9.966100E-02 0.000000E+00 0.000000E+00
|
||||
3.454510E+00 3.226630E-01 0.000000E+00 0.000000E+00
|
||||
1.844130E+00 4.003430E-01 0.000000E+00 0.000000E+00
|
||||
9.624780E-01 2.683060E-01 0.000000E+00 0.000000E+00
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||||
4.728530E-01 8.484700E-02 1.000000E+00 0.000000E+00
|
||||
1.932000E-01 7.632000E-03 0.000000E+00 1.000000E+00
|
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I D
|
||||
7.820000E-02 1.0000000
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I D
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2.0000000000 1.0000000000
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I F
|
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4.064000E-01 1.000000E+00
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I F
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1.848000E-01 1.0000000
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END
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basis "Te_AVTZ-2c" Spherical #"aug-cc-pVTZ-PP" modifiee DolgStoll JChemPhys03 + 2c patch in PCCP2006 Klopper-Weigend
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Te S
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5324.9800000 0.0002030 -0.0000930 0.0000000 0.0000000 0.0000000
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803.6740000 0.0013120 -0.0006440 0.0000000 0.0000000 0.0000000
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175.1460000 0.0038220 -0.0016200 0.0000000 0.0000000 0.0000000
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29.6182000 -0.0452470 0.0122950 0.0000000 0.0000000 0.0000000
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18.5344000 0.2468860 -0.0883860 0.0000000 0.0000000 0.0000000
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7.9615000 -0.7501600 0.3181100 0.0000000 0.0000000 0.0000000
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2.0653900 0.8794950 -0.5307770 0.0000000 0.0000000 0.0000000
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1.0245700 0.4581140 -0.3968780 0.0000000 0.0000000 0.0000000
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0.3338430 0.0207910 0.5308950 1.0000000 0.0000000 0.0000000
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0.1578110 -0.0044620 0.6142930 0.0000000 1.0000000 0.0000000
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0.0720190 0.0010900 0.1561030 0.0000000 0.0000000 0.0000000
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0.0884000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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Te S
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0.0354000 1.0000000
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Te P
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193.7750000 0.0004000 -0.0001670 0.0000000 0.0000000
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17.5508000 0.0686080 -0.0200760 0.0000000 0.0000000
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10.1951000 -0.2665700 0.0844810 0.0000000 0.0000000
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2.9737700 0.4735330 -0.1888350 0.0000000 0.0000000
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1.5564700 0.5102310 -0.2053640 0.0000000 0.0000000
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0.7875460 0.1675130 -0.0507390 0.0000000 0.0000000
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0.3684730 0.0117410 0.3853020 0.0000000 0.0000000
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0.1542730 0.0011710 0.5591880 0.0000000 0.0000000
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0.0619050 0.0000750 0.2313120 0.0000000 0.0000000
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0.5043000 0.0000000 0.0000000 1.0000000 0.0000000
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0.0815000 0.0000000 0.0000000 0.0000000 1.0000000
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Te P
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0.0306000 1.0000000
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Te p
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12.000000000 -0.30000000000
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6.0000000000 1.0000000000
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Te D
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142.6170000 0.0004610 0.0000000 0.0000000
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41.0605000 0.0035350 0.0000000 0.0000000
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13.0622000 -0.0118350 0.0000000 0.0000000
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5.7251500 0.1059670 0.0000000 0.0000000
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||||
3.1338100 0.3189520 0.0000000 0.0000000
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1.6568200 0.3923070 0.0000000 0.0000000
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0.8515750 0.2640890 0.0000000 0.0000000
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0.4121280 0.0843430 1.0000000 0.0000000
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0.1651000 0.0072480 0.0000000 1.0000000
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Te D
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0.0643000 1.0000000
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Te d
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2.0000000000 1.0000000000
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Te F
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0.3494000 1.0000000
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Te F
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0.1413000 1.0000000
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END
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122
QA/tests/at2-sodft/LIB_SOECPS/ECP60MDF
Normal file
122
QA/tests/at2-sodft/LIB_SOECPS/ECP60MDF
Normal file
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@ -0,0 +1,122 @@
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ecp "Po_ECP60MDF" # Po AREP ECP60MDF : DolgStoll JChemPhys03
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Po nelec 60 # 60 core electrons replaced by ECP ie 24 valence electrons
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Po s # s shell
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2 13.277227 283.244706
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2 8.399518 62.396461
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Po p # p shell
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2 10.665682 71.991716
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2 9.283753 143.971871
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2 6.872749 4.949615
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2 6.326150 9.740499
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Po d # d shell
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2 8.214866 36.378383
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2 8.008696 54.562715
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2 5.055227 9.889499
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2 4.782553 14.693877
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Po f # f shell
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2 5.013270 17.428295
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2 4.984640 23.380353
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2 1.326760 0.163392
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2 1.528758 0.324566
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Po g # g shell
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2 6.771526 -11.563294
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2 6.777925 -14.509788
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end
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ecp "At_ECP60MDF" # At AREP ECP60MDF : DolgStoll JChemPhys03
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At nelec 60 # 60 core electrons replaced by ECP ie 25 valence electrons
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At s # s shell
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2 30.200832 49.957158
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2 13.612306 283.210371
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2 8.529340 62.281052
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At p # p shell
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2 10.854065 71.982371
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2 9.468229 143.903532
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2 7.031114 4.871759
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2 6.143858 8.983059
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At d # d shell
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2 8.313515 36.363237
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2 7.998965 54.548970
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2 5.179966 9.776285
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2 4.942226 14.264755
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At f # f shell
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2 5.812163 19.870198
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2 5.753715 26.416452
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2 2.513472 0.994970
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2 2.536261 1.490701
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At g # g shell
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2 9.895778 -22.223203
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2 9.737334 -26.715476
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2 3.013331 -0.373044
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2 3.097763 -0.485946
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end
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ecp "Rn_ECP60MDF" # Rn AREP ECP60MDF : DolgStoll JChemPhys03
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Rn nelec 60
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Rn ul
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2 1.0000000 0.0000000
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Rn S
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2 30.1512420 49.9655510
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2 14.5212410 283.0700000
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2 8.0520380 62.0028700
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Rn P
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2 11.0099420 71.9691190
|
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2 9.6176250 143.8605590
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2 7.3360080 4.7147610
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2 6.4062530 9.0130650
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Rn D
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2 8.3692200 36.3683650
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2 8.1169750 54.5517610
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2 5.3536560 9.6344870
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2 5.0972120 14.3879020
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Rn F
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2 6.3485710 21.7972900
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2 6.2959490 28.9468050
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2 2.8821180 1.4473650
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2 2.9080480 2.1779640
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Rn G
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2 11.0152050 -25.2280950
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2 10.9098530 -30.5661210
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2 3.4827610 -0.5748000
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2 3.6004180 -0.7795380
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END
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ecp "U_ECP60MDF" #M. Dolg, X. Cao, J. Phys. Chem. A 113, 12573 (2009).
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U nelec 60 # 60 core electrons replaced by ECP ie 32 valence electrons
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U s # s shell
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2 16.91870874 529.53526911
|
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2 3.40970576 4.27018845
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2 0.79302733 0.09998874
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2 0.19378381 0.00626781
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U p # p shell
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||||
2 13.16953414 100.93359134
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||||
2 10.60784728 175.95423897
|
||||
2 2.69049397 -0.00210787
|
||||
2 2.08929800 -0.19041648
|
||||
2 0.54050990 0.00494627
|
||||
2 0.40482776 -0.01652483
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2 0.11250285 0.00082033
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2 0.09508873 -0.00100028
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U d # d shell
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2 9.06784123 62.85927902
|
||||
2 8.53362678 90.20882494
|
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2 1.63646790 -0.08282418
|
||||
2 1.54425719 -0.15307917
|
||||
2 0.47961552 -0.00008720
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||||
2 0.41164502 0.00484078
|
||||
2 0.13990510 -0.00006136
|
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2 0.17494682 -0.00240839
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U f # f shell
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2 5.14746012 15.68628229
|
||||
2 5.29241394 22.32105345
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2 1.05726701 -0.20689333
|
||||
2 0.98063114 -0.08434451
|
||||
2 0.48259555 0.06084446
|
||||
2 0.55434882 0.00231264
|
||||
2 0.23674544 -0.00204069
|
||||
2 0.21559852 0.00348388
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U g # g shell
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||||
2 18.83643086 -44.41029420
|
||||
2 18.74850924 -53.65339478
|
||||
2 6.49279545 -2.55219343
|
||||
2 6.57472519 -3.34380088
|
||||
2 2.58151924 0.04527524
|
||||
2 2.58690949 0.05637947
|
||||
end
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93
QA/tests/at2-sodft/LIB_SOECPS/SO_ECP60MDF
Normal file
93
QA/tests/at2-sodft/LIB_SOECPS/SO_ECP60MDF
Normal file
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@ -0,0 +1,93 @@
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so "Po_SO_ECP60MDF" # Po SO-ECP ECP60MDF : DolgStoll JChemPhys03
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||||
Po p # p shell
|
||||
2 10.665682 -143.983431
|
||||
2 9.283753 143.971871
|
||||
2 6.872749 -9.899231
|
||||
2 6.326150 9.740499
|
||||
Po d # d shell
|
||||
2 8.214866 -36.378383
|
||||
2 8.008696 36.375143
|
||||
2 5.055227 -9.889499
|
||||
2 4.782553 9.795918
|
||||
Po f # f shell
|
||||
2 5.013270 -11.618863
|
||||
2 4.984640 11.690177
|
||||
2 1.326760 -0.108928
|
||||
2 1.528758 0.162283
|
||||
Po g # g shell
|
||||
2 6.771526 5.781647
|
||||
2 6.777925 -5.803915
|
||||
end
|
||||
so "At_SO_ECP60MDF" # At SO-ECP ECP60MDF : DolgStoll JChemPhys03
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||||
At p # p shell
|
||||
2 10.854065 -143.964741
|
||||
2 9.468229 143.903532
|
||||
2 7.031114 -9.743517
|
||||
2 6.143858 8.983059
|
||||
At d # d shell
|
||||
2 8.313515 -36.363237
|
||||
2 7.998965 36.365980
|
||||
2 5.179966 -9.776285
|
||||
2 4.942226 9.509836
|
||||
At f # f shell
|
||||
2 5.812163 -13.246798
|
||||
2 5.753715 13.208226
|
||||
2 2.513472 -0.663314
|
||||
2 2.536261 0.745351
|
||||
At g # g shell
|
||||
2 9.895778 11.111601
|
||||
2 9.737334 -10.686190
|
||||
2 3.013331 0.186522
|
||||
2 3.097763 -0.194378
|
||||
end
|
||||
so "Rn_SO_ECP60MDF" # Rn AREP ECP60MDF : DolgStoll JChemPhys03
|
||||
Rn p
|
||||
2 11.009942 -143.938238
|
||||
2 9.617625 143.860559
|
||||
2 7.336008 -9.429523
|
||||
2 6.406253 9.013065
|
||||
Rn d
|
||||
2 8.369220 -36.368365
|
||||
2 8.116975 36.367841
|
||||
2 5.353656 -9.634487
|
||||
2 5.097212 9.591935
|
||||
Rn f
|
||||
2 6.348571 -14.531526
|
||||
2 6.295949 14.473402
|
||||
2 2.882118 -0.964910
|
||||
2 2.908048 1.088982
|
||||
Rn g
|
||||
2 11.015205 12.614048
|
||||
2 10.909853 -12.226448
|
||||
2 3.482761 0.287400
|
||||
2 3.600418 -0.311815
|
||||
end
|
||||
so "U_SO_ECP60MDF" #M. Dolg, X. Cao, J. Phys. Chem. A 113, 12573 (2009).
|
||||
U p # p shell
|
||||
2 13.16953414 -201.86718267
|
||||
2 10.60784728 175.95423897
|
||||
2 2.69049397 0.00421574
|
||||
2 2.08929800 -0.19041648
|
||||
2 0.54050990 -0.00989253
|
||||
2 0.40482776 -0.01652483
|
||||
2 0.11250285 -0.00164066
|
||||
2 0.09508873 -0.00100028
|
||||
U d # d shell
|
||||
2 9.06784123 -62.85927902
|
||||
2 8.53362678 60.13921663
|
||||
2 1.63646790 0.08282418
|
||||
2 1.54425719 -0.10205278
|
||||
2 0.47961552 0.00008720
|
||||
2 0.41164502 0.00322718
|
||||
2 0.13990510 0.00006136
|
||||
2 0.17494682 -0.00160559
|
||||
U f # f shell
|
||||
2 5.14746012 -10.45752153
|
||||
2 5.29241394 11.16052672
|
||||
2 1.05726701 0.13792889
|
||||
2 0.98063114 -0.04217226
|
||||
2 0.48259555 -0.04056298
|
||||
2 0.55434882 0.00115632
|
||||
2 0.23674544 0.00136046
|
||||
2 0.21559852 0.00174194
|
||||
end
|
||||
129
QA/tests/at2-sodft/LIB_SOECPS/SO_ECPMDF-6
Normal file
129
QA/tests/at2-sodft/LIB_SOECPS/SO_ECPMDF-6
Normal file
|
|
@ -0,0 +1,129 @@
|
|||
so "Po_SO ECP60MDF" # Po SO-ECP ECP60MDF : DolgStoll JChemPhys03
|
||||
Po p # p shell
|
||||
2 10.665682 -143.983431
|
||||
2 9.283753 143.971871
|
||||
2 6.872749 -9.899231
|
||||
2 6.326150 9.740499
|
||||
Po d # d shell
|
||||
2 8.214866 -36.378383
|
||||
2 8.008696 36.375143
|
||||
2 5.055227 -9.889499
|
||||
2 4.782553 9.795918
|
||||
Po f # f shell
|
||||
2 5.013270 -11.618863
|
||||
2 4.984640 11.690177
|
||||
2 1.326760 -0.108928
|
||||
2 1.528758 0.162283
|
||||
Po g # g shell
|
||||
2 6.771526 5.781647
|
||||
2 6.777925 -5.803915
|
||||
end
|
||||
so "At_SO ECP60MDF" # At SO-ECP ECP60MDF : DolgStoll JChemPhys03
|
||||
At p # p shell
|
||||
2 10.854065 -143.964741
|
||||
2 9.468229 143.903532
|
||||
2 7.031114 -9.743517
|
||||
2 6.143858 8.983059
|
||||
At d # d shell
|
||||
2 8.313515 -36.363237
|
||||
2 7.998965 36.365980
|
||||
2 5.179966 -9.776285
|
||||
2 4.942226 9.509836
|
||||
At f # f shell
|
||||
2 5.812163 -13.246798
|
||||
2 5.753715 13.208226
|
||||
2 2.513472 -0.663314
|
||||
2 2.536261 0.745351
|
||||
At g # g shell
|
||||
2 9.895778 11.111601
|
||||
2 9.737334 -10.686190
|
||||
2 3.013331 0.186522
|
||||
2 3.097763 -0.194378
|
||||
end
|
||||
so "Rn_SO ECP60MDF" # Rn AREP ECP60MDF : DolgStoll JChemPhys03
|
||||
Rn p
|
||||
2 11.009942 -143.938238
|
||||
2 9.617625 143.860559
|
||||
2 7.336008 -9.429523
|
||||
2 6.406253 9.013065
|
||||
Rn d
|
||||
2 8.369220 -36.368365
|
||||
2 8.116975 36.367841
|
||||
2 5.353656 -9.634487
|
||||
2 5.097212 9.591935
|
||||
Rn f
|
||||
2 6.348571 -14.531526
|
||||
2 6.295949 14.473402
|
||||
2 2.882118 -0.964910
|
||||
2 2.908048 1.088982
|
||||
Rn g
|
||||
2 11.015205 12.614048
|
||||
2 10.909853 -12.226448
|
||||
2 3.482761 0.287400
|
||||
2 3.600418 -0.311815
|
||||
end
|
||||
so "U_SO ECP60MDF" #M. Dolg, X. Cao, J. Phys. Chem. A 113, 12573 (2009).
|
||||
U p # p shell
|
||||
2 13.16953414 -201.86718267
|
||||
2 10.60784728 175.95423897
|
||||
2 2.69049397 0.00421574
|
||||
2 2.08929800 -0.19041648
|
||||
2 0.54050990 -0.00989253
|
||||
2 0.40482776 -0.01652483
|
||||
2 0.11250285 -0.00164066
|
||||
2 0.09508873 -0.00100028
|
||||
U d # d shell
|
||||
2 9.06784123 -62.85927902
|
||||
2 8.53362678 60.13921663
|
||||
2 1.63646790 0.08282418
|
||||
2 1.54425719 -0.10205278
|
||||
2 0.47961552 0.00008720
|
||||
2 0.41164502 0.00322718
|
||||
2 0.13990510 0.00006136
|
||||
2 0.17494682 -0.00160559
|
||||
U f # f shell
|
||||
2 5.14746012 -10.45752153
|
||||
2 5.29241394 11.16052672
|
||||
2 1.05726701 0.13792889
|
||||
2 0.98063114 -0.04217226
|
||||
2 0.48259555 -0.04056298
|
||||
2 0.55434882 0.00115632
|
||||
2 0.23674544 0.00136046
|
||||
2 0.21559852 0.00174194
|
||||
end
|
||||
so "I_SO ECP28MDF" # I SO-REP ECP28MDF : PetersonStoll JPhysChemA 2006 110 13877
|
||||
I p # p shell P-G
|
||||
2 15.720141 -134.832478
|
||||
2 15.208222 134.807696
|
||||
2 8.294186 -29.133096
|
||||
2 7.753949 28.968422
|
||||
I d # d shell D-G
|
||||
2 13.817751 -35.538756
|
||||
2 13.587805 35.559839
|
||||
2 6.947630 -9.716466
|
||||
2 6.960099 9.985000
|
||||
I f # f shell F-G
|
||||
2 18.522950 13.451079
|
||||
2 18.251035 -13.044039
|
||||
2 7.557901 0.146956
|
||||
2 7.597404 -0.110823
|
||||
end
|
||||
so "Br_SO ECP10MDF" # Br SO-REP ECP10MDF :PetersonStoll J CHEM PHYS 11113 2003
|
||||
Br p # p shell P-G
|
||||
2 46.773471 -198.224488
|
||||
2 46.184120 198.253046
|
||||
2 21.713858 -56.523480
|
||||
2 20.941792 56.623366
|
||||
Br d # d shell D-G
|
||||
2 50.698839 18.605853
|
||||
2 50.644764 -18.615520
|
||||
2 15.447509 0.379693
|
||||
2 15.500259 -0.520389
|
||||
2 2.800391 -0.035968
|
||||
2 1.077480 0.062931
|
||||
Br f # f shell F-G
|
||||
2 14.465606 0.727513
|
||||
2 21.234065 -1.443846
|
||||
end
|
||||
|
||||
|
||||
43
QA/tests/at2-sodft/at2-sodft.nw
Normal file
43
QA/tests/at2-sodft/at2-sodft.nw
Normal file
|
|
@ -0,0 +1,43 @@
|
|||
echo
|
||||
|
||||
start at2-sodft
|
||||
|
||||
TITLE "At2 so-pbe0/AVTZ-PP-2c"
|
||||
|
||||
MEMORY total 1000 Mb
|
||||
|
||||
CHARGE 0
|
||||
|
||||
GEOMETRY "At2" units angstrom
|
||||
At 0.00000000 0.00000000 1.53368936
|
||||
At 0.00000000 0.00000000 -1.53368936
|
||||
END
|
||||
|
||||
BASIS "AVTZ-2c" Spherical print
|
||||
At library "AVTZ-2c" file ./LIB_SOECPS/AVTZ-2c
|
||||
END
|
||||
|
||||
ECP "ECPMDF" print
|
||||
At library "ECP60MDF" file ./LIB_SOECPS/ECP60MDF
|
||||
END
|
||||
|
||||
SO "SO_ECPMDF" print
|
||||
At library "SO ECP60MDF" file ./LIB_SOECPS/SO_ECPMDF-6
|
||||
END
|
||||
|
||||
SET "ao basis" "AVTZ-2c"
|
||||
|
||||
SET "ecp basis" "ECPMDF"
|
||||
|
||||
SET "so potential" "SO_ECPMDF"
|
||||
|
||||
SET geometry At2
|
||||
|
||||
DFT
|
||||
mult 1
|
||||
convergence density 1e-8 energy 1e-6
|
||||
xc pbe0
|
||||
grid xfine
|
||||
iterations 1000
|
||||
END
|
||||
TASK sodft energy
|
||||
2155
QA/tests/at2-sodft/at2-sodft.out
Normal file
2155
QA/tests/at2-sodft/at2-sodft.out
Normal file
File diff suppressed because it is too large
Load diff
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Add table
Add a link
Reference in a new issue