适合超极化率计算的R-ORP基组在Gaussian下的格式

适合超极化率计算的R-ORP基组在Gaussian下的格式

文/Sobereva(3)  2016-Jun-22

在Int. J. Quantum Chem., 116, 1084 (2016)中提出了R-ORP基组,大小和aug-cc-pVDZ差不多,但根据文中测试其计算第一超极化率精度甚至超过d-aug-cc-pVDZ,故适合中、大体系第一超极化率计算。此基组目前只对H、C、N、O、F有定义。原文中并没有给出此基组的Gaussian格式的定义形式,在EMSL上不仅连R-ORP,就连在J. Comp. Chem., 34, 2006 (2013)中提出的它的前身ORP基组也没有。为方便大家使用,这里把此基组整理成了Gaussian自定义基组的格式,可直接使用:

H
S 4 1.0
34.06134100 0.00601459
5.12357460 0.04512065
1.16466260 0.20107577
0.32723041 0.50627625
S 1 1.0
0.10307241 1.00000000
S 1 1.0
0.03246618 1.00000000
P 1 1.0
0.35000000 1.00000000
P 1 1.0
0.09000000 1.00000000
****
C
S 9 1.0
8506.0384 0.00051039
1275.7329 0.00394372
290.31187 0.02023658
82.0562 0.07865967
26.479641 0.22851902
9.2414585 0.43506553
3.364353 0.35573323
0.87174164 0.04196349
0.36352352 -0.01271868
S 9 1.0
8506.0384 0.00010867
1275.7329 0.00084386
290.31187 0.00434683
82.0562 0.01744452
26.479641 0.05388508
9.2414585 0.12665993
3.364353 0.17108907
0.87174164 -0.14334921
0.36352352 -0.59498063
S 1 1.0
0.12873135 1.00000000
S 1 1.0
0.04558649 1.00000000
P 5 1.0
34.70949600 0.00533303
7.95908830 0.03583140
2.37869720 0.14216808
0.81540065 0.34127498
0.28953785 0.46636609
P 1 1.0
0.10084754 1.00000000
P 1 1.0
0.03512572 1.00000000
D 1 1.0
0.18000000 1.00000000
D 1 1.0
0.07000000 1.00000000
****
N
S 9 1.0
11913.41676 0.00049611
1786.721383 0.00383408
406.5901283 0.0196969
114.9252507 0.07684579
37.10588342 0.22527696
12.9716762 0.43367158
4.73022912 0.35956888
1.25251843 0.04428387
0.51260071 -0.01217813
S 9 1.0
11913.41676 0.00010922
1786.721383 0.00084896
406.5901283 0.00437321
114.9252507 0.01765122
37.10588342 0.0549832
12.9716762 0.13136869
4.73022912 0.17411045
1.25251843 -0.15220335
0.51260071 -0.59683122
S 1 1.0
0.17939714 1.00000000
S 1 1.0
0.06278441 1.00000000
P 5 1.0
49.21875839 0.00555496
11.34893530 0.03801172
3.42850882 0.14956274
1.17995126 0.34815303
0.41726123 0.46047167
P 1 1.0
0.14295131 1.00000000
P 1 1.0
0.04897430 1.00000000
D 1 1.0
0.23000000 1.00000000
D 1 1.0
0.09000000 1.00000000
****
O
S 9 1.0
15902.64746 0.00048546
2384.953783 0.00375233
542.7195718 0.01929372
153.4040787 0.07547964
49.54571614 0.22279785
17.3396499 0.43258503
6.33033553 0.36256442
1.69958822 0.04608127
0.68954491 -0.01193114
S 9 1.0
15902.64746 0.00011
2384.953783 0.0008557
542.7195718 0.00440796
153.4040787 0.01786773
49.54571614 0.05601762
17.3396499 0.13552574
6.33033553 0.17740418
1.69958822 -0.16081994
0.68954491 -0.60061081
S 1 1.0
0.23936028 1.00000000
S 1 1.0
0.08308863 1.00000000
P 5 1.0
63.27052401 0.00607256
14.62331230 0.04189531
4.44895180 0.16170351
1.52815132 0.35592658
0.52997316 0.45002248
P 1 1.0
0.17509446 1.00000000
P 1 1.0
0.05784834 1.00000000
D 1 1.0
0.53000000 1.00000000
D 1 1.0
0.14000000 1.00000000
****
F
S 9 1.0
20450.489 0.00047787
3066.9547 0.00369406
697.91003 0.01900622
197.2702 0.07450512
63.728343 0.22104204
22.321809 0.43180701
8.1557609 0.36460092
2.2114295 0.04742117
0.89038567 -0.011682
S 9 1.0
20450.489 0.00011044
3066.9547 0.00085966
697.91003 0.00442845
197.2702 0.01800679
63.728343 0.05672963
22.321809 0.13847841
8.1557609 0.17944922
2.2114295 -0.16676744
0.89038567 -0.60277321
S 1 1.0
0.30696604 1.00000000
S 1 1.0
0.10582847 1.00000000
P 5 1.0
80.21802000 0.00637424
18.58728100 0.04429168
5.68445810 0.16888756
1.95127810 0.36060472
0.67024114 0.44416777
P 1 1.0
0.21682252 1.00000000
P 1 1.0
0.07014193 1.00000000
D 1 1.0
0.70000000 1.00000000
D 1 1.0
0.17000000 1.00000000
****

PS:如果连Gaussian里怎么用自定义基组也不知道的话看《详解Gaussian中混合基组、自定义基组和赝势基组的输入》(http://sobereva.com/60)。

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