Convengece error and Hartree Focl-ZORA

SILOS VEGA HECTOR XOLOTL

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Aug 23, 2020, 3:22:23 AM8/23/20

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Hi everyone

Im have two problem:

1) im have convegence error with osmium atom with zora. The energy dont down with many steps

2) Im want use Hartree Fock with zora, however , the inputs crash. Do your have any idea to problem? The examplae is silver

Thanks in advance for you answer.

--

“2020, ochenta aniversario de la Universidad de Colima”

os.jpg

Ag.png

Edoardo Aprà

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Aug 23, 2020, 11:56:46 AM8/23/20

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Please attach text files and not screen shot images.

Edoardo Aprà

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Aug 25, 2020, 1:18:29 PM8/25/20

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Update on the silver input on the following github issue

https://github.com/nwchemgit/nwchem/issues/244

The osmium case is impossible to investigate without a complete input file

On Sunday, August 23, 2020 at 12:22:23 AM UTC-7, SILOS VEGA HECTOR XOLOTL wrote:

SILOS VEGA HECTOR XOLOTL

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Aug 26, 2020, 12:35:19 PM8/26/20

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Sorry. The input file is

start Os

2 #

3 geometry

4 Os 0.000 0.000 0.000

5 end

6 #

7 basis

8 Os S

9 17967592.93952243 0.0000702

10 2733712.85427364 0.0006090

11 647823.15564500 0.0023502

12 198358.29506085 0.0119112

13 73619.78044191 0.0204844

14 30082.10111800 0.1076792

15 12183.32474305 0.1803662

16 4939.19764611 0.7534343

17 Os S

18 2069.94273394 0.3492868

19 909.04233921 0.4809877

20 417.90375660 0.2270648

21 Os S

22 ▏36.45045903 0.2475689

23 ▏19.70056114 0.9653412

24 ▏ 8.69053428 -0.2420468

25 Os S

26 182.28656731 -0.3566667

27 ▏86.49803907 -0.6660835

28 Os S

29 ▏ 4.51752039 -1.0000000

30 Os S

31 ▏ 1.99225073 -1.0000000

32 Os S

33 ▏ 0.98005841 -1.0000000

34 Os S

35 ▏ 0.42123572 -1.0000000

36 Os S

37 ▏ 0.05481055 1.0000000

38 Os P

39 62254.46128917 0.0002334

40 15175.97853839 0.0019298

41 5051.42906510 0.0105436

42 1916.55359254 0.0461298

43 780.60044089 0.1562270

44 336.38144167 0.3537710

45 152.14536454 0.4233947

46 70.18712048 0.1777322

47 Os P

48 33.86494258 -0.9667764

49 16.57519516 -0.0386081

50 Os P

51 ▏ 7.58329268 0.6145587

52 ▏ 3.54461842 0.4270512

53 Os P

54 ▏ 1.22594282 1.0000000

55 Os P

56 ▏ 0.44917772 1.0000000

57 Os P

58 ▏ 0.16886842 1.0000000

59 Os P

60 ▏ 0.04395210 1.0000000

61 Os D

62 1501.51914715 0.0054978

63 449.77167086 0.0461897

64 170.69657542 0.1974933

65 ▏72.24353975 0.4478156

66 ▏32.24384827 0.4692861

67 Os D

68 ▏14.01303703 -0.4496316

69 ▏ 6.10068477 -0.6189501

70 Os D

71 ▏ 2.52395501 1.0000000

72 Os D

73 ▏ 0.84265105 1.0000000

74 Os D

75 ▏ 0.24232367 1.0000000

76 Os D

77 ▏ 0.08904565 1.0000000

78 Os F

79 ▏73.63202323 0.0578390

80 ▏23.27926698 0.2436250

81 ▏ 8.16457951 0.4074686

82 ▏ 2.65952857 0.2910675

83 Os F

84 ▏ 2.24621540 1.0000000

85 Os F

86 ▏ 0.73518691 1.0000000

87 Os F

88 ▏ 0.23863410 1.0000000

89 Os G

90 ▏ 7.88933242 1.0000000

91 Os G

92 ▏ 1.67299957 1.0000000

93 end

94 #

95 charge 0

96 #

97 dft

98 xc xpbe96 pbe96

99 mult 5

100 maxiter 500

101 end

102 #

103 relativistic

104 zora on

105 end

106 #

107 task dft energy

Edoardo Aprà

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Aug 26, 2020, 12:56:49 PM8/26/20

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I had no trouble running this input, after making some editing:

removed weird characters in the basis set section
setting basis set to spherical

os_zora.nw

os_zora.out

SILOS VEGA HECTOR XOLOTL

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Aug 27, 2020, 9:47:47 PM8/27/20

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Thanks for your answer and time.

Best regards.

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