Hi,
I want to create a file30 for polyrate. Here is a part of the input file:
echo
start vtst
basis
H library 6-31G*
N library 6-31G*
C library 6-31G*
end
dft
xc becke88 lyp
maxiter 1000
convergence energy 1e-8 gradient 1.0e-6
grid fine
semidirect filesize 0
end
dirdyvtst noautosym
theory dft
TITLE
run: Page-McIver CUBE algorithm, no restart, save files
ATOMS
1 C
2 C
3 C
4 C
5 C
6 C
7 H
8 H
9 H
10 H
11 C
12 C
13 C
14 H
15 C
16 C
17 C
18 H
19 H
20 H
21 C
22 H
23 H
24 H
25 C
26 C
27 C
28 C
29 H
30 C
31 H
32 C
33 H
34 H
35 N
36 C
37 H
38 H
39 H
40 C
41 H
42 H
43 H
44 C
45 C
46 H
47 H
48 H
49 H
END
But it is showing following error:
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
C 6-31G* 6 15 3s2p1d
Error: the following is not a valid keyword in the general section
41 h
------------------------------------------------------------------------
drdy_rgener: fatal error 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
252: task dirdyvtst
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
Can you, please, help me to solve the problem?
Thank you.
Anup Rana
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