read basis set

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I would like to calculateCR-CCSD(T) energy of silver cluster using aug-cc-PV5Z-pp basis set with NWChem 5.1.1, and my basis input is like
basis
 * library aug-cc-pv5z-pp file /home/it1/li/basis/
end
and my basis set file is in /home/it1/li/basis/ with the name aug-cc-pv5z-pp, the content comes from EMSL :
BASIS "ao basis" PRINT
  1. BASIS SET: (16s,13p,11d,4f,3g,2h,1i) -> [7s,7p,6d,4f,3g,2h,1i]
Ag S
 25508.1000000              0.0000040             -0.0000010             -0.0000020             -0.0000040              0.0000040              0.0000170
etc.
end
but the output says:
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* aug-cc-pv5z-pp on all atoms


 library name resolved from: environment
library file name is: </soft/nwchem/5.1.1/src/basis/libraries/>

 bas_tag_lib: failed to locate ag_aug-cc-pv5z-pp in file /home/it1/lirun/basis/
------------------------------------------------------------------------
bas_tag_lib: no such basis available 0


Can someone help me with it?
Thanks!

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi,

Can you post your complete input file ?

Thanks.

Best,
-Niri

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start Ag5_lib_214
title "Ag5_lib_214 CR-CCSD(T)"
memory total 10000 mb noverify
charge 1
geometry
 Ag   2.780692    0.968949   -0.000063
Ag -0.000011 0.857393 -0.000022
Ag -2.780677 0.968955 0.000084
end
basis
 * library aug-cc-pv5c-pp file /home/it1/li/basis/
end
ecp
 * library aug-cc-pv5c-pp file /home/it1/li/basis/
end
SCF
 SINGLET
ROHF
end
TCE
 FREEZE ATOMIC
SCF
CR-CCSD(T)
tilesize 30
attilesize 40
2EORB
2EMET 14
end
task TCE energy


and the file aug-cc-pv5c-pp is
BASIS "ao basis" PRINT
  1. BASIS SET: (17s,14p,12d,5f,4g,3h,2i) -> [8s,8p,7d,5f,4g,3h,2i]
Ag S
 25508.1000000              0.0000040             -0.0000010             -0.0000020             -0.0000040              0.0000040              0.0000170        
3866.3000000 0.0000280 -0.0000090 -0.0000170 -0.0000300 0.0000500 -0.0000190
865.7950000 0.0001350 -0.0000390 -0.0000820 -0.0001270 0.0001230 0.0009450
233.7790000 0.0004160 -0.0001340 -0.0002540 -0.0004850 0.0009330 -0.0016800
37.2712000 0.0127210 -0.0032320 -0.0069860 -0.0087960 0.0002690 0.1524090
23.2321000 -0.1060860 0.0285990 0.0587420 0.0844370 -0.0650020 -0.7759530
14.4818000 0.3478570 -0.0993380 -0.2016470 -0.3097690 0.3349260 1.9303510
7.3301500 -0.4498720 0.1440280 0.2988210 0.4106920 -0.3194330 -4.2339830
4.5473600 -0.4203070 0.1160400 0.2442880 0.7069170 -1.8296210 2.6067280
2.0080500 0.4493320 -0.1592840 -0.3773370 -1.6230910 6.6173400 7.2255220
1.1266200 0.6736920 -0.2796960 -0.9639450 -1.3670390 -5.7144920 -14.6194840
0.5879060 0.2820160 -0.2088490 0.3002400 2.8875900 -0.6955270 11.5983870
0.2291650 0.0195830 0.0876200 1.2470290 0.3739690 4.6598300 -5.3179280
0.1193530 -0.0022100 0.4317620 0.2516930 -2.0992070 -3.0805350 0.0988350
0.0574270 0.0027200 0.5040820 -0.5123710 0.0811730 -0.9140990 3.1887390
Ag S
     0.0274470              1.0000000        
Ag S
     0.0131000              1.0000000        
etc..
END
ECP
Ag nelec 28
Ag ul
2 1.0000000 0.0000000
Ag S
2 12.5677140 255.0547710
2 6.9976620 36.9833930
etc..
END

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Note, the format for a basis set file is NOT the same as the one in the input deck. Please take a look at the files in the standard NWChem basis set library src/basis/libraries/

To get you running quickly, just include the basis set in the input file directly.

Bert


Quote: Jun 29th 7:14 pm
start Ag5_lib_214
title "Ag5_lib_214 CR-CCSD(T)"
memory total 10000 mb noverify
charge 1
geometry
 Ag   2.780692    0.968949   -0.000063
Ag -0.000011 0.857393 -0.000022
Ag -2.780677 0.968955 0.000084
end
basis
 * library aug-cc-pv5c-pp file /home/it1/li/basis/
end
ecp
 * library aug-cc-pv5c-pp file /home/it1/li/basis/
end
SCF
 SINGLET
ROHF
end
TCE
 FREEZE ATOMIC
SCF
CR-CCSD(T)
tilesize 30
attilesize 40
2EORB
2EMET 14
end
task TCE energy


and the file aug-cc-pv5c-pp is
BASIS "ao basis" PRINT
  1. BASIS SET: (17s,14p,12d,5f,4g,3h,2i) -> [8s,8p,7d,5f,4g,3h,2i]
Ag S
 25508.1000000              0.0000040             -0.0000010             -0.0000020             -0.0000040              0.0000040              0.0000170        
3866.3000000 0.0000280 -0.0000090 -0.0000170 -0.0000300 0.0000500 -0.0000190
865.7950000 0.0001350 -0.0000390 -0.0000820 -0.0001270 0.0001230 0.0009450
233.7790000 0.0004160 -0.0001340 -0.0002540 -0.0004850 0.0009330 -0.0016800
37.2712000 0.0127210 -0.0032320 -0.0069860 -0.0087960 0.0002690 0.1524090
23.2321000 -0.1060860 0.0285990 0.0587420 0.0844370 -0.0650020 -0.7759530
14.4818000 0.3478570 -0.0993380 -0.2016470 -0.3097690 0.3349260 1.9303510
7.3301500 -0.4498720 0.1440280 0.2988210 0.4106920 -0.3194330 -4.2339830
4.5473600 -0.4203070 0.1160400 0.2442880 0.7069170 -1.8296210 2.6067280
2.0080500 0.4493320 -0.1592840 -0.3773370 -1.6230910 6.6173400 7.2255220
1.1266200 0.6736920 -0.2796960 -0.9639450 -1.3670390 -5.7144920 -14.6194840
0.5879060 0.2820160 -0.2088490 0.3002400 2.8875900 -0.6955270 11.5983870
0.2291650 0.0195830 0.0876200 1.2470290 0.3739690 4.6598300 -5.3179280
0.1193530 -0.0022100 0.4317620 0.2516930 -2.0992070 -3.0805350 0.0988350
0.0574270 0.0027200 0.5040820 -0.5123710 0.0811730 -0.9140990 3.1887390
Ag S
     0.0274470              1.0000000        
Ag S
     0.0131000              1.0000000        
etc..
END
ECP
Ag nelec 28
Ag ul
2 1.0000000 0.0000000
Ag S
2 12.5677140 255.0547710
2 6.9976620 36.9833930
etc..
END


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