Gaussian进行NBO分析时出现l607报错

gengsai · 发表于 Post on 2023-8-11 07:59:07

您好，使用gaussian进行NBO计算，体系是Ce-SBA-15/KI。

以下是输入文件：
%chk=D:\Gaussian\file\NBO\TS1-ini.chk
%nproc=12
%mem=4GB
#p pop=nbo genecp em=gd3bj pbe1pbe density

#a

0 1
Si                1.15946300 2.83477200 1.22047500
H                2.13830400 3.52475000 2.08571800
O                -0.33475600 3.13431100 1.89272400
O                1.20710200 3.52902900 -0.27408100
Si             -1.84542700 3.56368900 1.42303400
H                -2.27061700 4.76660900 2.17382000
H                -1.91851300 3.76209800 -0.04273400
Si                1.26044500 2.96749700 -1.83300400
H                1.87620100 4.02681200 -2.65581500
O                1.99498300 1.53233800 -1.92547400
O                -2.91002300 2.36432700 1.85631200
O                -0.32863600 2.82798600 -2.34753900
Si             -1.28205600 1.50313200 -2.39762900
H                -1.11695100 0.75999800 -3.67187900
H                -2.69306300 1.89463900 -2.18346200
Si             -3.40298400 0.86902400 1.45109900
H                -4.14121500 0.29829200 2.59039700
O                -4.32561200 0.92744400 0.10496700
O                -2.08549400 -0.09208000 1.17219200
O                -0.80742300 0.47272200 -1.16335100
Si             -1.35840100 -0.74187400 -0.16762600
O                -0.02973000 -1.50295200 0.27538300
O                -2.48825600 -1.58493300 -1.00152700
Si             -5.37723300 0.12614000 -0.87964000
H                -4.74302900 -0.04734800 -2.20618500
H                -6.62168300 0.92142400 -0.96934000
Si             -2.90691300 -3.10789200 -1.48538400
H                -3.24990700 -3.04597000 -2.92466500
H                -1.80822900 -4.06311900 -1.21476700
O                -4.24446600 -3.56117400 -0.63195700
Si             -5.22540200 -2.74111700 0.41384100
H                -6.38885200 -3.60575200 0.70149100
H                -4.46307700 -2.41489500 1.64757000
O                -5.77717500 -1.34121200 -0.25001600
Ce                1.81397000 -0.24590400 -0.51615500
K                0.31722800 -0.50059800 2.82076100
O                1.39335400 1.23385300 1.17504600
C                4.69006000 -0.85821900 -2.61866300
H                4.68076300 -0.77599100 -3.70440700
O                3.44870500 -1.42039200 -2.12407700
C                4.65366400 -2.20414700 -2.04387500
H                5.00597900 -2.36023800 -1.02570200
H                4.64574400 -3.07420800 -2.69574600
I                3.66643400 -1.66417100 1.73885200
C                5.22435100 0.32230800 -1.86716200
H                4.60341800 1.20401400 -2.06004300
H                5.24960300 0.12338700 -0.78900600
H                6.24663000 0.53938800 -2.19482000

Si H O K C 0
6-31G(d)
****
I 0
sdd
****
Ce 0
mwb47
****

I 0
sdd
Ce 0
mwb47

以下是报错文件：
******************************Gaussian NBO Version 3.1******************************
   /RESON  / : Allow strongly delocalized NBO set

Analyzing the SCF density

Job title: #a

Storage needed: 766490 in NPA, 1015881 in NBO (5368696832 available)
Error in SR CORTBL
Error termination via Lnk1e in D:\Software\Gaussian software\Gaussian\G16W\l607.exe at Fri Aug 11 07:54:05 2023.
Job cpu time:    0 days  0 hours  8 minutes 42.0 seconds.
Elapsed time:    0 days  0 hours  8 minutes 39.7 seconds.
File lengths (MBytes):  RWF= 133 Int=    0 D2E=    0 Chk=    7 Scr=    1

输出和输入文件源文件见附件

sobereva · 发表于 Post on 2023-8-11 08:08:31

写density此时毫无意义
别给I用Gaussian自带的SDD赝势标配基组，连d极化都没有，结果很烂
含d、f族金属体系用自带的老掉牙的NBO 3.1可靠性不高

当前是程序bug，非要做NBO分析的话改用NBO 7.0

gengsai · 发表于 Post on 2023-8-11 08:19:01

sobereva 发表于 2023-8-11 08:08
写density此时毫无意义
别给I用Gaussian自带的SDD赝势标配基组，连d极化都没有，结果很烂
含d、f族金属体 ...

谢谢啦。这个体系用什么基组比较好呀？

sobereva · 发表于 Post on 2023-8-11 08:27:43

gengsai 发表于 2023-8-11 08:19
谢谢啦。这个体系用什么基组比较好呀？

I至少改成def2-SVP或lanl08(d)
仔细看
谈谈赝势基组的选用
http://sobereva.com/373（http://bbs.keinsci.com/thread-5625-1-1.html）

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