mp2 frequency
Patton Fast
pfast at msi.umn.edu
Fri Nov 3 14:50:22 GMT 2000
i recently installed all of the patches to version 2000.1. since
installing the patches i am unable to calculate a single point frequency
with mp2. i can do every other level of theory, except mp2.
i have included the input file and the resulting output file below. i
obtain the same results on the ibm-sp and the sgi-origin.
ideas?
thanks.
patton
Including file /homes/sp11/pfast/.molproirc
***,h2o test
memory,100,m !allocate 1 MW dynamic memory
geomtyp=xyz !Cartesian geometry input
geometry={angstroms; !Cartesian geometry input
3
cartesian coordinates
O .000000 .000000 .000000
H .000000 .000000 1.000000
H .970296 .000000 -.241922
}
basis=6-31g*
cartesian
hf
mp2
frequencies
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham, 1997
Version 2000.1 linked 31 Oct 2000 15:26:18
**********************************************************************************************************************************
LABEL * H2O TEST
AIX-4.3/sp68(000112614C00) 64 bit Version DATE: 2-Nov-00 TIME: 11:30:33
**********************************************************************************************************************************
Installed patches: alphaconf2 basisinput bccd casvb1 citation citrdm
configure cray cray2 cray2_direct3 crayf902 craysv1
dft_opt doc2 doc3 doc4 dtraffix fujitsu
fujitsunew2 fujitsuvec getmachine1 intface licenser-dec2 masses4
mckinley mrci_natorb mudet mxs nufcpu openmp
optconical parse3 srcmakepath1 sun1 table
Modules: direct doc
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
SETTING BASIS = 6-31G*
Variable memory set to 100000000 words, buffer space 158000 words
Using cartesian basis functions
Library entry O S 6-31G selected for orbital group 1
Library entry O P 6-31G selected for orbital group 1
Library entry O D 6-31G* selected for orbital group 1
Library entry H S 6-31G selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 O 8.00 .000000000 .000000000 .000000000
2 H 1.00 .000000000 .000000000 1.889725989
3 H 1.00 1.833593568 .000000000 -.457166291
Bond lengths in Bohr (Angstrom)
1--2 1.889725989 1--3 1.889726538
(1.000000000) (1.000000291)
Bond angles
2--1--3 104.00000201
NUCLEAR CHARGE: 10
NUMBER OF PRIMITIVE AOS: 36
NUMBER OF SYMMETRY AOS: 36
NUMBER OF CONTRACTIONS: 19 ( 15A' + 4A" )
NUMBER OF CORE ORBITALS: 1 ( 1A' + 0A" )
NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" )
NUCLEAR REPULSION ENERGY 8.80260248
PRIMITIVE AO INTEGRALS NEGLECTED IF EXPONENTIAL FACTOR BELOW 10**(-14)
CONTRACTED AO AND SO INTEGRALS NEGLECTED IF VALUE BELOW 10**(-12)
Eigenvalues of metric
1 .239E-01 .126E+00 .191E+00 .193E+00 .288E+00 .421E+00 .631E+00 .673E+00
2 .498E+00 .100E+01 .100E+01 .150E+01
Time for two-electron integrals: .04 SEC
6528 INTEGRALS WRITTEN OUT IN 2 RECORDS ON RECORD 1290 OF FILE 1
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 10915 BUFFER LENGTH: 12288
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 10917 RECORD LENGTH: 65536
Memory used in sort: .09 MW
SORT1 READ 6528 AND WROTE 6861 INTEGRALS IN 1 RECORDS. CPU TIME: .00 SEC, REAL TIME: .00 SEC
SORT2 READ 6861 AND WROTE 10917 INTEGRALS IN 1 RECORDS. CPU TIME: .01 SEC, REAL TIME: .18 SEC
FILE SIZES: FILE 1: 1.8 MBYTE, FILE 4: .5 MBYTE, TOTAL: 2.3 MBYTE
.098 MB written to integral file
OPERATOR DM FOR CENTRE 0 COORDINATES: .000000 .000000 .000000 FACTOR: .100000E+01
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 16 1.81 500 600 700 900 950 1000 1100 1400 1410 1200
VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0
1210 1080 1600 1650 1300 1700
H01 AOSYM SMH MOLCAS ERIS OPER
PROGRAMS * INT
CPU TIMES * 0.09
REAL TIME * 0 MIN, .67 SEC CPU TIME * 0 MIN, .15 SEC I/O TIME * 0 MIN, 2.22 SEC
DISK USED * 2.34 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 5+ 5-
CONVERGENCE THRESHOLDS: 3.16E-06 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: .00 (CLOSED) .00 (OPEN)
Orbital guess generated from atomic densities. Occupancy: 5 1
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 .000D+00 .000D+00 -75.49968147 65.243151 .059030 .000000 .046120 0
2 .000D+00 .147D+00 -75.81184825 81.431837 .922399 .000000 .720657 1
3 .140D+00 .942D-01 -76.00467733 75.062007 .659401 .000000 .515180 2
4 .474D-01 .353D-02 -76.00540556 75.085486 .692147 .000000 .540764 3
5 .527D-02 .978D-03 -76.00548017 75.086086 .700040 .000000 .546931 4
6 .155D-02 .278D-03 -76.00548765 75.083517 .702755 .000000 .549052 5
7 .497D-03 .632D-04 -76.00548803 75.083100 .703056 .000000 .549288 6
8 .113D-03 .823D-05 -76.00548803 75.083570 .703083 .000000 .549308 5
9 .990D-05 .244D-05 -76.00548803 75.083397 .703082 .000000 .549308 6
10 .231D-05 .713D-06 -76.00548803 75.083468 .703082 .000000 .549308 0
Final occupancy: 4 1
!RHF STATE 1.1 ENERGY -76.00548803
Nuclear energy 8.80260248
One-electron energy -122.34982436
Two-electron energy 37.54173385
Virial quotient -1.00450887
!RHF STATE 1.1 DIPOLE MOMENTS: .70308188 .00000000 .54930767
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 16 1.81 500 600 700 900 950 1000 1100 1400 1410 1200
VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0
1210 1080 1600 1650 1300 1700
H01 AOSYM SMH MOLCAS ERIS OPER
2 5 .50 500 600 700 1000 2100
BASINP GEOM BASIS RHF
PROGRAMS * HF-SCF INT
CPU TIMES * 0.02 0.09
REAL TIME * 0 MIN, .79 SEC CPU TIME * 0 MIN, .17 SEC I/O TIME * 0 MIN, 4.67 SEC
DISK USED * 2.34 MB
**********************************************************************************************************************************
1PROGRAM * MP2 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Number of core orbitals: 1 ( 1 0 )
Number of closed-shell orbitals: 4 ( 3 1 )
Number of external orbitals: 14 ( 11 3 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Number of N-1 electron functions: 4
Number of N-2 electron functions: 10
Number of singly external CSFs: 36
Number of doubly external CSFs: 876
Total number of CSFs: 913
Integral transformation finished. Total CPU: .00 sec, npass= 1 Memory used: .03 MW
Memory needed for MP2: .00 MW
Norm of t2 vector: .05123438 P-energy: -.18966663
Reference energy -76.005488030739
Correlation energy -.189666633876
!MP2(D) ENERGY -76.195154664615
CPU and I/O time analysis:
Routine CPU(%) MFLOP I/O Call Routine CPU(%) MFLOP I/O Call Routine CPU(%) MFLOP I/O Call
TOTAL: .0( .0) .0 .2 1 CCMP2: .0( .0) .0 .0 1
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 17 1.84 500 600 700 900 950 1000 1100 1400 1410 1200
VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0
1210 1080 1600 1650 1300 1700 1380
H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 5 .50 500 600 700 1000 2100
VAR BASINP GEOM BASIS RHF
PROGRAMS * MP2 HF-SCF INT
CPU TIMES * 0.00 0.02 0.09
REAL TIME * 0 MIN, .96 SEC CPU TIME * 0 MIN, .18 SEC I/O TIME * 0 MIN, 5.05 SEC
DISK USED * 2.82 MB
**********************************************************************************************************************************
********************************************************************************************************************************
PROGRAM * FREQUENCIES Author: F. Eckert
CALCULATING HARMONIC VIBRATIONAL FREQUENCIES FOR MP2
1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh
LESW: file 0 illegal!
ERROR EXIT
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 17 1.84 500 600 700 900 950 1000 1100 1400 1410 1200
VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0
1210 1080 1600 1650 1300 1700 1380
H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 5 .50 500 600 700 1000 2100
VAR BASINP GEOM BASIS RHF
PROGRAMS * FREQ001 MP2 HF-SCF INT
CPU TIMES * 0.00 0.00 0.02 0.09
REAL TIME * 0 MIN, 1.09 SEC CPU TIME * 0 MIN, .19 SEC I/O TIME * 0 MIN, 5.22 SEC
DISK USED * 2.82 MB
**********************************************************************************************************************************
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Patton Fast
University of Minnesota
Supercomputing Institute for
Digital Simulation and Advanced Computation
1200 Washington Avenue South
Minneapolis, Minnesota 55415
Phone: 612-625-6573 Email: pfast at msi.umn.edu
Fax: 612-624-8861 Web: http://www.msi.umn.edu
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