15 June 2018

650. N/EDA in GAMESS. 2. Defining an external basis set

This is post number two in a series. Post 1 is here: http://verahill.blogspot.com/2018/06/649-neda-in-gamess-1-recompiling-gamess.html

Defining external basis sets isn't hard, but I find that the gamess documentation isn't great, and there isn't as much online as one would hope.


1. Either way, I'll create an external basis set file with def2svp and def2tzvp at /opt/gamess/gamess_nbo/EXTFILE.txt

2. Get the basis set definition from https://bse.pnl.gov/bse/portal -- select the atoms you want, and the basis set, set format to GAMESS US, and click Get Basis Set.


3. When you paste the data into the EXTFILE.txt,
a) skip the $DATA tag, and
b) change the atom definition to their corresponding symbols (e.g. H instead of Hydrogen) and append the name of the basis set,

so the beginning looks like this:
MG DEF2SVP S 5 1 4953.8339196 -0.57778967498E-02 2 745.18044154 -0.43124761082E-01 3 169.21604972 -0.19268216987 4 47.300672019 -0.48641439116 5 14.461336973 -0.42550894077 S 3 1 24.768174789 0.87956969984E-01 2 2.4940945349 -0.55165058128 3 0.87807584533 -0.53443294833 S 1 1 0.87212782497E-01 1.0000000 S 1 1 0.33599293780E-01 1.0000000 P 5 1 98.053010494 -0.14480564601E-01 2 22.586932277 -0.95495750787E-01 3 6.8391509842 -0.30787672651 4 2.2332843818 -0.49936292886 5 0.71606599387 -0.31503476213 P 1 1 0.18914796195 1.0000000 P 1 1 0.53768755187E-01 1.0000000 D 1 1 0.1010000 1.0000000 H DEF2SVP S 3 1 13.0107010 0.19682158E-01 2 1.9622572 0.13796524 3 0.44453796 0.47831935 S 1 1 0.12194962 1.0000000 P 1 1 0.8000000 1.0000000 C DEF2SVP
and the end like this:
D 1 1 0.64500000 1.0000000 F 1 1 1.42800000 1.0000000 MG DEF2TZVP S 7 1 31438.3495550 0.60912311326E-03 2 4715.5153354 0.47066196465E-02 3 1073.1629247 0.24135820657E-01 4 303.57238768 0.93628959834E-01 5 98.626251042 0.26646742093 6 34.943808417 0.47890929917 7 12.859785199 0.33698490286 S 3 1 64.876913004 0.19180889307E-01 2 19.725520777 0.90913704392E-01 3 2.8951804339 -0.39563756125 S 2 1 1.1960454710 1.6827603373 2 0.54329451156 0.52141091954 S 1 1 0.10099104092 1.0000000 S 1 1 0.36865728085E-01 1.0000000 P 5 1 179.87189612 0.53799549018E-02 2 42.120069376 0.39318014098E-01 3 13.120503032 0.15740129476 4 4.6257503609 0.35919094128 5 1.6695211016 0.45533379310 P 1 1 0.58551012105 1.0000000 P 1 1 0.18914796195 1.0000000 P 1 1 0.53768755187E-01 1.0000000 D 1 1 3.4440000 1.0000000 D 1 1 0.2900000 1.0000000 D 1 1 0.0700000 1.0000000


4. Edit the gms-files.csh in your gamess root (e.g. /opt/gamess/gamess_nbo)
setenv EXTBAS /opt/gamess/gamess_nbo/EXTFILE.txt


5. To use, put
$BASIS EXTFIL=.TRUE. GBASIS=DEF2TZVP $END
or
$BASIS EXTFIL=.TRUE. GBASIS=DEF2SVP $END
in your gamess input file.

1 comment: