Posted by Ganglong Cui on March 04, 2013 at 15:09:52:
Dear Experts:
I want to input LANL2TZf ECP from EMSL website into MOLCAS7.8 (M O L C A S version 7.8 patchlevel 046) for calculations. I have modified the input ecp format according to the internal ecp library, but errors are still there. Anyone could provide some help? Thanks a lot.
The input for basis set is below:
-----------------
basis set
Au / inline
19. 3
* S-type functions
5 5
2.8090000
1.5950000
0.5327000
0.2826000
0.0598000
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
* P-type functions
5 5
3.6840000
1.6660000
0.5989000
0.0977000
0.0279000
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
* D-type functions
3 3
1.2870000
0.4335000
0.1396000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
* F-type functions
1 1
1.0500000
1.0000000
PP,Au,60,4;
5;
1, 622.6287956, -60.0000000;
2, 136.2843607, -555.5292312;
2, 33.1549781, -168.0019785;
2, 9.9894895, -63.0399875;
2, 3.0481312, -4.2516681;
6;
0, 194.7374304, 3.0000000;
1, 351.5327447, 38.6020880;
2, 122.3270402, 864.8370727;
2, 32.0914617, 374.9935520;
2, 5.2451812, 289.7910100;
2, 4.4916223, -152.4532773;
4;
0, 420.6158801, 2.0000000;
1, 109.4417815, 73.8885625;
2, 34.1714280, 326.6729872;
2, 5.9879750, 126.5814591;
5;
0, 219.2666158, 3.0000000;
1, 122.7297786, 55.6793149;
2, 63.1063369, 449.1987335;
2, 18.3684520, 215.0269091;
2, 4.4972844, 64.0840995;
5;
0, 108.5506037, 4.0000000;
1, 56.4795527, 51.8065335;
2, 29.2069159, 231.2183113;
2, 9.5440543, 119.0047386;
2, 2.8965118, 15.3424188;
*
Spectral
end of Spectral
Au1 1.505882 0.141166 -0.019245 /Angstrom
Au2 -1.495136 -0.139352 -0.004825 /Angstrom
end of basis set
---------------------
((((((((((((((((((((((((((((((((
The errors are:
>>>>> Input file for module SEWARD <<<<<
### FindErrorLine: Error in input was not located ###
### Please, check it manually! ###
### Error in Get_F ###
#######################
--- Stop Module: seward at Mon Mar 4 14:59:07 2013 /rc= _INPUT_ERROR_ ---
User input error
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