适合超极化率计算的r-ag真人国际厅网站

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:

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

****

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

****

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

****

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

****

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》(

)。

原文链接:http://sobereva.com/338

网络摘文,本文作者:15h,如若转载,请注明出处:https://www.15cov.cn/2023/08/27/适合超极化率计算的r-orp基组在gaussian下的格式/

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