From NWChem
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Just Got Here
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| 10:04:48 AM - Mon, Nov 8th 2010 |
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Hello again...
Bert
Yes!, the "nosegment" keyword is not required for the basis (the "spherical" keyword is the required for the cc-xxx basis... I was wrong).
However, I tried without the "nosegment" keyword and the process stops without any message before the guess creation. When I add the latter, the calculation do the first SCF calc. and stops when the RI-MP2 module start. Here is a copy of my input...
Thank you again for your help!
START cokni_1h
title "Pw-ni + 1H2 P. optimization cc-pVDZ/cc-pVTZ(NiII)"
ECHO
memory 3000 mb noverify
Geometry units angstrom print NOAUTOZ
Ni 0.00000 0.00000 1.20508
Ni 0.00000 0.00000 -1.20508
O 1.87837 -0.04938 -1.13303
O 1.87837 -0.04938 1.13303
O 0.04938 1.87837 -1.13303
O 0.04938 1.87837 1.13303
O -1.87837 0.04938 -1.13303
O -1.87837 0.04938 1.13303
O -0.04938 -1.87837 -1.13303
O -0.04938 -1.87837 1.13303
C 0.05619 2.45769 0.00000
C 2.45769 -0.05619 0.00000
C -2.45769 0.05619 0.00000
C -0.05619 -2.45769 0.00000
C 3.96341 -0.04562 0.00000
H 4.35033 -0.53051 -0.90513
H 4.30455 1.00279 0.00000
H 4.35033 -0.53051 0.90513
C 0.04562 3.96341 0.00000
H -1.00279 4.30455 0.00000
H 0.53051 4.35033 0.90513
H 0.53051 4.35033 -0.90513
C -3.96341 0.04562 0.00000
H -4.30455 -1.00279 0.00000
H -4.35033 0.53051 0.90513
H -4.35033 0.53051 -0.90513
C -0.04562 -3.96341 0.00000
H 1.00279 -4.30455 0.00000
H -0.53051 -4.35033 0.90513
H -0.53051 -4.35033 -0.90513
H -0.00000103 -0.37759827 3.95105265
H 0.00000103 0.37759827 3.95105265
end
basis spherical nosegment noprint
O library cc-pVDZ
C library cc-pVDZ
H library cc-pVDZ
Ni library cc-pVTZ
end
basis "ri-mp2 basis"
O library cc-pVDZ-fit2-1
C library cc-pVDZ-fit2-1
H library cc-pVDZ-fit2-1
Ni S
1997.8237701 1.0000000
Ni S
1097.2416591 1.0000000
Ni S
496.28986263 1.0000000
Ni S
196.51539911 1.0000000
Ni S
87.216971652 1.0000000
Ni S
35.137417884 1.0000000
Ni S
11.454909043 1.0000000
Ni S
4.1042987424 1.0000000
Ni S
2.7859778875 1.0000000
Ni S
1.5965165491 1.0000000
Ni S
0.49186103149 1.0000000
Ni S
0.28416654012 1.0000000
Ni S
0.12616265844 1.0000000
Ni P
650.35199200 1.0000000
Ni P
184.43208755 1.0000000
Ni P
47.809364688 1.0000000
Ni P
15.580224065 1.0000000
Ni P
7.5148604075 1.0000000
Ni P
3.8056570107 1.0000000
Ni P
2.3464576499 1.0000000
Ni P
0.93782324546 1.0000000
Ni P
0.51838194511 1.0000000
Ni P
0.21837657698 1.0000000
Ni P
0.48219094780E-01 1.0000000
Ni D
146.64155782 1.0000000
Ni D
44.430191232 1.0000000
Ni D
19.451082526 1.0000000
Ni D
8.4371827589 1.0000000
Ni D
4.1107905672 1.0000000
Ni D
2.3210325339 1.0000000
Ni D
0.97427936878 1.0000000
Ni D
0.46721224829 1.0000000
Ni D
0.20770386175 1.0000000
Ni F
48.616960788 1.0000000
Ni F
11.017689500 1.0000000
Ni F
5.4975283859 1.0000000
Ni F
2.7863055316 1.0000000
Ni F
1.2328473329 1.0000000
Ni F
0.61191666508 1.0000000
Ni F
0.27072533276 1.0000000
Ni G
18.775427434 1.0000000
Ni G
6.3224049104 1.0000000
Ni G
2.8789771807 1.0000000
Ni G
0.93385065596 1.0000000
Ni G
0.35342268260 1.0000000
Ni H
9.6049097340 1.0000000
Ni H
5.0249732323 1.0000000
Ni H
1.9659049861 1.0000000
Ni I
9.8702668554 1.0000000
Ni I
4.5127683520 1.0000000
end
constraints
fix atom 1:30
end
scf
print low
end
mp2
freeze atomic
end
TASK RIMP2 optimize
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