--- Begin Message ---
- Subject: [Fwd: W:Error with Frequency calculation when using
genECP]
- Date: Sat, 19 Nov 2005 16:41:07 -0500 (EST)
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Jan
---------------------------- Original Message ----------------------------
Subject: W:Error with Frequency calculation when using genECP
> From: "Don Bunk" <bunk82^_^newpaltz.edu>
Date: Sat, November 19, 2005 4:36 pm
To: chemistry-request^_^ccl.net
--------------------------------------------------------------------------
Hey-
I'm trying to run a 3-stage job with two optimizations, one with, one with
out opt=Z-Matrix, and the third stage is a frequency calculation. It gets
hung upon the Effective core potentials on the frequency calculation
though. Any ideas?
My input file is as follows:
%chk=hist_CdSH3.chk
%rwf=/scratch/hist_CdSH3.rwf
%int=/scratch/hist_CdSH3.int
%d2e=/scratch/hist_CdSH3.d2e
%nproc=2
%mem=2gb
hf/genECP Opt=(NoEigen,Z-matrix,Maxcycle=999)
Hist-CdSH3 hf Opt w/zm
-2 1
Cd1
S2 1 R2
H3 2 R3 1 A3
S4 1 R4 2 A4 3 D4
H5 4 R5 1 A5 2 D5
S6 1 R6 2 A6 4 D6
H7 6 R7 1 A7 4 D7
N8 1 R8 2 A8 4 D8
C9 8 R9 1 A9 4 D9
C10 8 R10 1 A10 9 D10
N11 10 R11 8 A11 9 D11
C12 11 R12 10 A12 8 D12
H13 10 R13 11 A13 8 D13
H14 12 R14 11 A14 9 D14
C15 9 R15 8 A15 12 D15
H16 15 R16 9 A16 8 D16
H17 15 R17 9 A17 16 D17
C18 15 R18 9 A18 16 D18
H19 18 R19 15 A19 16 D19
N20 18 R20 15 A20 19 D20
C21 18 R21 15 A21 19 D21
H22 20 R22 18 A22 19 D22
H23 20 R23 18 A23 22 D23
O24 21 R24 18 A24 19 D24
O25 21 R25 18 A25 24 D25
H26 25 R26 21 A26 24 D26
Variables:
R2=2.65768
R3=1.33454
R4=2.65770
R5=1.33454
R6=2.65767
R7=1.33454
R8=2.65771
R9=1.37591
R10=1.35137
R11=1.28719
R12=1.37209
R13=1.07087
R14=1.07107
R15=1.49560
R16=1.08480
R17=1.08422
R18=1.54307
R19=1.08579
R20=1.45391
R21=1.52926
R22=1.00205
R23=1.00184
R24=1.18563
R25=1.31873
R26=0.95650
A3=96.379
A4=105.494
A5=96.386
A6=105.516
A7=96.384
A8=117.734
A9=126.590
A10=126.197
A11=112.194
A12=105.200
A13=125.656
A14=121.331
A15=123.158
A16=108.601
A17=110.562
A18=113.316
A19=108.766
A20=110.626
A21=107.868
A22=111.477
A23=111.181
A24=107.661
A25=117.018
A26=108.496
D4=159.635
D5=-34.094
D6=-125.331
D7=83.145
D8=117.340
D9=20.308
D10=180.
D11=0.531
D12=-.0388
D13=-179.993
D14=-179.117
D15=-178.898
D16=-165.610
D17=117.345
D18=-121.060
D19=-179.715
D20=124.820
D21=-114.463
D22=-33.512
D23=119.582
D24=-40.216
D25=-177.862
D26=178.644
C H O N S 0
6-31g*
****
Cd 0
lanl2dz
****
Cd 0
lanl2
--Link1--
%chk=hist_CdSH3.chk
%rwf=/scratch/hist_CdSH3.rwf
%int=/scratch/hist_CdSH3.int
%d2e=/scratch/hist_CdSH3.d2e
%nproc=2
%mem=2gb
hf/genECP Geom=Check Opt=(NoEigen,MaxCycle=999)
hist_Cd3 Optimization w/o ZM
-2 1
C H O N S 0
6-31g*
****
Cd 0
lanl2dz
****
Cd 0
lanl2
--Link1--
%chk=hist_CdSH3.chk
%rwf=/scratch/hist_CdSH3.rwf
%int=/scratch/hist_CdSH3.int
%d2e=/scratch/hist_CdSH3.d2e
%nproc=2
%mem=2gb
hf/genECP Geom=Check Freq
hist_Cd3 freq
-2 1
C H O N S 0
6-31g*
****
Cd 0
lanl2dz
****
Cd 0
lanl2
The job runs throught the first two opt's but then gives the following
error on the frequency calculation:
Rotational constants (GHZ): 0.4211850 0.2154773 0.1858423
General basis read from cards: (5D, 7F)
===================================================================================================================================
Pseudopotential Parameters
===================================================================================================================================
Center Atomic Valence Angular Power
Coordinates
Number Number Electrons Momentum of R Exponent
Coefficient X Y Z
===================================================================================================================================
EOF while reading ECP pointer card.
Error termination via Lnk1e in /home/local/bin/gaussian/g03/l301.exe at
Sat Nov 12 18:19:20 2005.
Job cpu time: 0 days 0 hours 0 minutes 0.6 seconds.
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 23 Scr=
I don't understand it as the input for freq ECP is the exact same as the
input for the other opt's that have no problem as far as I can tell. Any
help would be greatly appreciated. Thanks. Cheers, Don Bunk
bunk82^_^newpaltz.edu
--
Computational Chemistry List
Attn. Jan K. Labanowski
Columbus, OH 43221
http://www.ccl.net
E-mail: chemistry-request^_^ccl.net or ccl^_^ccl.net
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