Wrong scf gradient with external field?


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Posted by Jellby on November 27, 2007 at 13:18:44:

Hello,

I'm getting something strange with the following simple input file:

&SEWARD &END
Title
Testing
>>> coord inline basis 6-31G
NoSymm
2

H -0.500000000000 0.000000000000 0.000000000000
H 0.500000000000 0.000000000000 0.000000000000
End of input
XField
8 0
4.097296246877 0.000000000000 11.210481055700 0.000000000000
-3.314782294713 2.408330308187 11.210481055700 0.000000000000
1.266134171275 -3.896760294784 11.210481055700 0.000000000000
2.532268342546 7.793520589566 8.678212713239 0.000000000000
-6.629564589421 -4.816660616376 8.678212713239 0.000000000000
9.460726665225 -3.896760294876 6.145944370482 0.000000000000
6.629564589572 7.793520589728 6.145944370482 0.000000000000
-5.363430418258 8.713420911349 6.145944370482 0.000000000000
End of input

&SCF &END
End of input

&ALASKA &END
Verbose
Show
End of input

In the output, I get for the nuclear external electric field contribution:

H1 x 0.5451022E+31
H1 y 0.4308694E+89
H1 z -0.1541796E+01
H2 x -0.5451022E+31
H2 y 0.4308694E+89
H2 z -0.1533645E+01

which is *huge* and doesn't make sense, since the external charges are zero! And the final molecular gradient is of the same order...

I'm using molcas 6.4 with patchlevel 177. Is this a known problem? or should I start looking into a compiler/options problem (this is gfortran on linux)?


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