Armci error 260 cond:0


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Just Got Here
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