[molpro-user] element 118 and Molpro
Michal Straka
straka at chem.helsinki.fi
Thu May 27 08:26:07 BST 2004
Dear Molpro users,
we were not able to calculate element 118 as it is not defined
in the Molpro definitions, so we tried (advise from the list)
to calculate element 118 by cheating Molpro and calculating other atom,
here Th, with ECP and basis set of element 118,
setting the core charge to be 50.
(We have 40-VE ECP for 118, thus 118-40=78 for core; Th has Z=90, 118-90=28;
resulting fake core is 78-28=50).
The Molpro stops BEFORE the integral section,
in the seward stage with the message below this text.
Specifying the wavefunction in the HF section has no influence (and I
guess it should not) on this error.
To assure that no error was done in input,
I re-did the calculation just changing
the core definition of ECP to 78 or 60 which are normally used for Th
and it worked without any problems (though giving totally meaningless
energy)
Questions,
a) Is there other place where one
has to specify desired parameters or is our cheating
not correct(exactly the same trick seemed to work in Gaussian 98
test)?
b) Is there other way to calculate 118 with Molpro, possibly with ECP
approach? I am new to Molpro and could not find another way in manual
(as e.g. the Massage keyword in Gaussian)
With Regards,
Michal Straka
--
-------------------------------------------------------------------------
| Michal Straka | Universitaet Wuerzburg |
| email: straka at mail.uni-wuerzburg.de | Institut fuer Anorganische Chemie |
| phone: 49-931-888-5295 | Am Hubland |
| FAX : 49-931-888-7135 | D-97074 Wuerzburg Germany |
-------------------------------------------------------------------------
MESSAGE:
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian
basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Atom
Rotational constants: 0.0000000 0.0000000 0.0000000 GHz
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 TH 40.00 0.000000000 0.000000000 0.000000000
WARNING: NO DEFAULT ECP CORE - OCC AND CORE CARDS NEEDED
ERROR EXIT
CURRENT STACK: MAIN
#############################################################
Whole output:
Primary working directories: /usr/tmp/straka
Secondary working directories: /usr/tmp/straka
blaslib=default
mxmblk= 64 mxmbln= 64 ncache= 12288 mindgm= 33 mindgv=*** mindgc=
21 mindgl= 7 mindgr= 30 noblas=0 nroll=2 minvec=7
default implementation of scratch files=df
***,
Including file /home/prog/molpro2002.6/bin/molproi.rc
***,UUO CHEATED AS TH WITH UUO BASIS BUT 50 NUCLEAR CHARGE
MEMORY,30,M
gprint,basis,orbital;
!FILE,1,uuo.INT,UNKNOWN
!FILE,2,uuo.WFU,UNKNOWN
geometry={nosym;
th}
basis
ECP,th,50,4;
6;
! G POTENTIAL
2,3.047300,-0.018051;
2,5.837500,-10.535128;
2,14.460500,-60.171433;
2,46.559400,-230.609888;
2,150.948900,-580.812361;
1,514.004300,-76.589117;
8;
! S-G POTENTIAL
2,1.601800,-11.460676;
2,2.233900,59.044952;
2,3.336800,-144.236014;
2,6.148700,102.835760;
2,6.150000,283.381075;
2,13.086200,-328.943814;
1,23.847200,172.123267;
0,50.199900,8.991834;
8;
! P-G POTENTIAL
2,2.045000,-38.008706;
2,2.471300,139.492515;
2,3.369600,-302.084728;
2,5.194600,669.513767;
2,8.528800,-734.128480;
2,15.35740,794.957025;
1,45.69680,41.396905;
0,40.02170,15.011317;
8;
! D-G POTENTIAL
2,1.522300,-28.540864;
2,1.798000,97.736303;
2,2.433200,-202.570643;
2,3.707100,421.559962;
2,6.051000,-452.875512;
2,10.422700,479.521252;
1,34.521400,44.074201;
0,29.525200,10.242098;
8;
! F-G POTENTIAL
2,1.225900,-3.612687;
2,1.501700,11.499070;
2,2.185000,-24.057349;
2,3.446900,47.093881;
2,5.882900,-101.671395;
2,10.891000,237.376453;
1,19.049900,-19.678320;
0,38.957700,8.136366;
!--------------------------------------
! UUO GRENBS
!--------------------------------------
s,th,37.0793660,5.9976251,2.9362844,1.4975514,0.6199286,0.2486012;
p,th,33.71701,10.816558,7.5067182,5.693464,2.8023531,
1.2949519,0.3084952,0.1046683;
d,th,37.0793660,5.9976251,2.9362844,1.4975514,0.6199286,0.2486012;
f,th,33.71701,10.816558,5.693464,2.8023531,1.2949519;
endz
rhf;
core,25;
occ,20;
closed,20;
wf,40,1,0;
ORBPRINT,3
---
Variables initialized (303), CPU time= 0.00 sec
Default parameters read. Elapsed time= 0.02 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of
Birmingham, 1997
Version 2002.6 linked 26 May 2003
17:02:49
*******************************************************************************
***************************************************
LABEL * UUO CHEATED AS TH WITH UUO BASIS BUT 50 NUCLEAR CHARGE
Linux-2.4.21-189-default/mk92(i686) 32 bit version
DATE: 27-May-04 TIME: 08:39:54
*******************************************************************************
***************************************************
Patch level: 0
*******************************************************************************
***************************************************
Variable memory set to 30000000 words, buffer space 230000 words
Using spherical harmonics
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian
basis s
ets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Atom
Rotational constants: 0.0000000 0.0000000 0.0000000 GHz
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 TH 40.00 0.000000000 0.000000000 0.000000000
WARNING: NO DEFAULT ECP CORE - OCC AND CORE CARDS NEEDED
ERROR EXIT
CURRENT STACK: MAIN
*******************************************************************************
***************************************************
**********************************************************************************************************************************
PROGRAMS * TOTAL RHF-SCF
CPU TIMES * 0.06 0.02
REAL TIME * 0.24 SEC
DISK USED * 0.48 MB
**********************************************************************************************************************************
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