Search found 6 matches

by carlosgim
29 Sep 2015, 22:11
Forum: Running Dalton
Topic: Format for explicit contracted basis set
Replies: 2
Views: 5270

Re: Format for explicit contracted basis set

Dear sonco I didn't check the original reference, but the format looks totally wrong to me. The precise format is specified somewhere in the manual (there where the INTGRL input is explained), Yes, I check the manual, and I saw this example. INTGRL Tetrahedrane, Td_symmetric geometry 4-31G** basis A...
by carlosgim
29 Sep 2015, 19:46
Forum: Running Dalton
Topic: Format for explicit contracted basis set
Replies: 2
Views: 5270

Format for explicit contracted basis set

Dear all, I try to run the PbH4 using the basis set from reference Theor Chem Acc (1999) 103:146-153, but the program just stop. I've checked in the manual and the forum but I didn't find so much information about this topic. I'm not sure if the format of the basis set is correct. Here I attached th...
by carlosgim
28 Sep 2015, 14:34
Forum: Running Dalton
Topic: J-coupling for PbH_4 system whit dyall.cv2z basis set
Replies: 10
Views: 11774

Re: J-coupling for PbH_4 system whit dyall.cv2z basis set

Dear xiongyan21,

I take this reference: Theor Chem Acc (1999) 103:146-153, where they get a value of J [Pb-H; PbH4] $\sim$ 1601 Hz.


Regards
by carlosgim
28 Sep 2015, 12:29
Forum: Running Dalton
Topic: J-coupling for PbH_4 system whit dyall.cv2z basis set
Replies: 10
Views: 11774

Re: J-coupling for PbH_4 system whit dyall.cv2z basis set

Sure, The input is definitely identical to yours. Are you sure that the same basis set as that in the reference is used? It's not exactly the same, in the reference they use a dyall optimized basis set and I use dyall not optimized. But I think that the difference should be less than 1000 Hz at lea...
by carlosgim
28 Sep 2015, 12:07
Forum: Running Dalton
Topic: J-coupling for PbH_4 system whit dyall.cv2z basis set
Replies: 10
Views: 11774

Re: J-coupling for PbH_4 system whit dyall.cv2z basis set

Your IJQC refence is wrong: no volume 103 in 1999, and no article starting page 146 in vol. 103. Yes, you are right. The correct reference is this one: Theor Chem Acc (1999) 103:146-153 Based on the input prepared by Prof. Giménez, Dalton2015.1 gives the following results Isotropic coupling : 405.7...
by carlosgim
28 Sep 2015, 04:30
Forum: Running Dalton
Topic: J-coupling for PbH_4 system whit dyall.cv2z basis set
Replies: 10
Views: 11774

J-coupling for PbH_4 system whit dyall.cv2z basis set

Dear all, I'm trying to get J-coupling of the PbH4 system using dyall.cv2z basis set. I take this reference: Int. Journ. Of Quant. Chem. 103, 146-153 (1999), where they get a value of J [Pb-H; PbH4] $\sim$ 1601 Hz. However in my calculations I get a value of $\sim$ 300 Hz. I think it's a big differe...