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Simple examples of RI-MP2 calculations

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David E Bernholdt 1995-06-17 20:07:36 +00:00
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$Id: README,v 1.1 1995-06-17 20:06:53 gg502 Exp $
Here are a few small examples of RI-MP2 calculations, along with the
associated SCF input decks. Most of them freeze a couple of core
orbitals, but one of the C2H6 ones doesn't. They all take the fitting
basis sets from fit.lib.
These jobs were run on a KSR2 (circus) on 17 June 1995.

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restart c2h6
#set "mp2:input vectors" c2h6.movecs
basis "ri-mp2 basis"
C library cc-pvdz-uncon file fit.lib
H library cc-pvdz-uncon file fit.lib
end
task rimp2

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examples/rimp2/c2h6-rifc00.nwc Normal file
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restart c2h6
#set "mp2:input vectors" c2h6.movecs
set "mp2:freeze orbitals" integer 1 2
basis "ri-mp2 basis"
C library cc-pvdz-uncon file fit.lib
H library cc-pvdz-uncon file fit.lib
end
task rimp2

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examples/rimp2/c2h6-rifc00.out Normal file
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allocation unit: 524288K, max shmem: 52428800K
argument 1 = c2h6-rifc00.nwc
argument 2 = -master
argument 3 = circusf.pnl.gov
argument 4 = 1179
argument 5 = 1
argument 6 = 8
argument 7 = 0
argument 8 = 0
North West CHEM (NWCHEM)
------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest Laboratory
Richland, WA 99352
Job information
---------------
hostname = circus
program = nwchem
date = Sat Jun 17 15:59:20 1995
compiled = Sat Jun 17 15:57:25 EDT 1995
source = /home/gg502/proj/nwchem-950616
input = c2h6-rifc00.nwc
nproc = 8
Memory information
------------------
heap = 314573 doubles
stack = 314573 doubles
global = 2516582 doubles (allocated separately from heap & stack)
total = 3145728 doubles
verify = yes
file prefix = c2h6
NWCHEM Input Module
-------------------
Basis "ri-mp2 basis" -> ""
-----
C (Carbon)
----------
Exponent Coefficients
------------ ------------------------------------------------------------
1 S 6665.000000 0.000692
2 S 1000.000000 0.005329
3 S 228.000000 0.027077
4 S 64.710000 0.101718
5 S 21.060000 0.274740
6 S 7.495000 0.448564
7 S 2.797000 0.285074
8 S 0.521500 0.015204
9 S 0.159600 -0.003191
10 P 9.439000 0.038109
11 P 2.002000 0.209480
12 P 0.545600 0.508557
13 P 0.151700 0.468842
14 D 0.550000 1.000000
H (Hydrogen)
------------
Exponent Coefficients
------------ ------------------------------------------------------------
1 S 13.010000 0.019685
2 S 1.962000 0.137977
3 S 0.444600 0.478148
4 S 0.122000 0.501240
5 S 0.122000 1.000000
6 P 0.727000 1.000000
Read molecular orbitals from c2h6.movecs
Read molecular orbitals from c2h6.movecs
NWCHEM RI-MP2 Energy
--------------------
C2H6, cc-pVDZ basis, SCF optimized geometry
Nr. of AO basis functions: 60
Nr. of fitting basis functions: 102
Nr. of MO spin cases: 1
Nr. of MOs in SCF reference: 60
Nr. of occupied MOs in SCF ref.: 9
Nr. of virtual MOs in SCF ref.: 51
Nr. of MOs to be correlated: 58
Nr. of occupied MOs correlated: 7
Nr. of virtual MOs correlated: 51
RI integral approximation: 'V'
Threshold for Schwarz screening: 1.000E-08
Base file name for MO integrals 'mo3cint'
SCF reference file: 'c2h6.movecs'
SCF reference title: 'C2H6, cc-pVDZ basis, SCF optimized geometry'
******************
* IMPORTANT NOTE *
******************
This correlated calculation is based on an SCF reference in which
orbitals have been frozen or rearranged relative to the result of the
SCF calculation. From this point on, the orbitals are labeled in the
'correlated basis'.
Transformation block size 7, requiring 1 integral passes.
XForm_3cInts: Completed 1: 7 pass. @Sat Jun 17 15:59:36 1995
Energy evaluation using block sizes 7 7
RIMP2_V_E2: Approx. ints. done ( 1: 7, 1: 7) @Sat Jun 17 15:59:37 1995
RIMP2_V_E2: Copy to B done ( 1: 7, 1: 7) @Sat Jun 17 15:59:37 1995
RIMP2_V_E2: Denominators done ( 1: 7, 1: 7) @Sat Jun 17 15:59:37 1995
RIMP2_V_E2: Completed block ( 1: 7, 1: 7) @Sat Jun 17 15:59:37 1995
-------------
RI-MP2 energy
-------------
Reference energy: -79.235115497896075
Correlation energy: -0.307697955678070
Total RI-MP2 energy: -79.542813453574141
-----------------------
Performance information
-----------------------
Timer overhead = 2.25D-06 seconds/call
Nr. of calls CPU time (s) Wall time (s)
------------------------- --------------------- ---------------------
Name Min Avg Max Min Avg Max Min Avg Max
Overall 1 1 1 0. 0. 0. 15. 15. 15.
3c integral xform. 1 1 1 0. 0. 0. 5.0 5.0 5.0
Energy 1 1 1 0. 0. 0. 0.54 0.54 0.54
3c integral generati 1 1 1 0. 0. 0. 2.8 3.9 4.7
First 2/3 xform. 3 3 3 0. 0. 0. 2.92E-02 4.61E-02 6.91E-02
Final 1/3 xform. 1 1 1 0. 0. 0. 7.90E-02 7.91E-02 7.94E-02
Write 3c integrals 1 1 1 0. 0. 0. 3.84E-02 4.27E-02 4.59E-02
Read 3c integrals 2 2 2 0. 0. 0. 6.52E-02 7.06E-02 8.38E-02
2c integral generati 1 1 1 0. 0. 0. 1.9 1.9 1.9
V^{-1/2} 1 1 1 0. 0. 0. 6.5 6.5 6.5
Schwarz 4c 1 1 1 0. 0. 0. 0.30 0.30 0.30
Schwarz 2c 1 1 1 0. 0. 0. 1.96E-02 1.98E-02 2.05E-02
GA Create 3 3 3 0. 0. 0. 1.32E-02 1.33E-02 1.33E-02
Form 4ci 1 1 1 0. 0. 0. 0.17 0.17 0.17
Form A & B 1 1 1 0. 0. 0. 6.46E-02 6.47E-02 6.47E-02
Denominators 1 1 1 0. 0. 0. 1.14E-02 1.18E-02 1.21E-02
Pair Energies 1 1 1 0. 0. 0. 1.00E-03 9.90E-03 1.57E-02
Det. Energy Blocking 1 1 1 0. 0. 0. 3.22E-03 3.26E-03 3.29E-03
Summary of allocated global arrays
----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 2 11
current total bytes 0 0
maximum total bytes 1152 800096
calls per routine:
5 MA_alloc_get
6 MA_allocate_heap
0 MA_chop_stack
6 MA_free_heap
78 MA_get_index
0 MA_get_next_memhandle
2 MA_get_pointer
1 MA_init
0 MA_init_memhandle_iterator
2 MA_inquire_avail
1 MA_inquire_heap
1 MA_inquire_stack
72 MA_pop_stack
1 MA_print_stats
72 MA_push_get
72 MA_push_stack
3 MA_set_auto_verify
0 MA_set_error_print
1 MA_set_hard_fail
202 MA_sizeof
0 MA_sizeof_overhead
1 MA_summarize_allocated_blocks
443 MA_verify_allocator_stuff
Setting small eigenvalue to infinity 1 -1.2147769906654557E-13
Creating: host=circus, user=gg502,
file=nwchem, port=1179

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restart c2h6
#set "mp2:input vectors" c2h6.movecs
set "mp2:freeze orbitals" integer 1 2
basis "ri-mp2 basis"
C library cc-pvdz-uncon-df file fit.lib
H library cc-pvdz-uncon-d file fit.lib
end
task rimp2

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examples/rimp2/c2h6-rifc01.out Normal file
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allocation unit: 524288K, max shmem: 52428800K
argument 1 = c2h6-rifc01.nwc
argument 2 = -master
argument 3 = circusf.pnl.gov
argument 4 = 1181
argument 5 = 1
argument 6 = 8
argument 7 = 0
argument 8 = 0
North West CHEM (NWCHEM)
------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest Laboratory
Richland, WA 99352
Job information
---------------
hostname = circus
program = nwchem
date = Sat Jun 17 15:59:44 1995
compiled = Sat Jun 17 15:57:25 EDT 1995
source = /home/gg502/proj/nwchem-950616
input = c2h6-rifc01.nwc
nproc = 8
Memory information
------------------
heap = 314573 doubles
stack = 314573 doubles
global = 2516582 doubles (allocated separately from heap & stack)
total = 3145728 doubles
verify = yes
file prefix = c2h6
NWCHEM Input Module
-------------------
Basis "ri-mp2 basis" -> ""
-----
C (Carbon)
----------
Exponent Coefficients
------------ ------------------------------------------------------------
1 S 6665.000000 0.000692
2 S 1000.000000 0.005329
3 S 228.000000 0.027077
4 S 64.710000 0.101718
5 S 21.060000 0.274740
6 S 7.495000 0.448564
7 S 2.797000 0.285074
8 S 0.521500 0.015204
9 S 0.159600 -0.003191
10 P 9.439000 0.038109
11 P 2.002000 0.209480
12 P 0.545600 0.508557
13 P 0.151700 0.468842
14 D 0.550000 1.000000
15 D 0.303400 1.000000
16 F 1.100000 1.000000
H (Hydrogen)
------------
Exponent Coefficients
------------ ------------------------------------------------------------
1 S 13.010000 0.019685
2 S 1.962000 0.137977
3 S 0.444600 0.478148
4 S 0.122000 0.501240
5 S 0.122000 1.000000
6 P 0.727000 1.000000
7 D 1.454000 1.000000
Read molecular orbitals from c2h6.movecs
Read molecular orbitals from c2h6.movecs
NWCHEM RI-MP2 Energy
--------------------
C2H6, cc-pVDZ basis, SCF optimized geometry
Nr. of AO basis functions: 60
Nr. of fitting basis functions: 170
Nr. of MO spin cases: 1
Nr. of MOs in SCF reference: 60
Nr. of occupied MOs in SCF ref.: 9
Nr. of virtual MOs in SCF ref.: 51
Nr. of MOs to be correlated: 58
Nr. of occupied MOs correlated: 7
Nr. of virtual MOs correlated: 51
RI integral approximation: 'V'
Threshold for Schwarz screening: 1.000E-08
Base file name for MO integrals 'mo3cint'
SCF reference file: 'c2h6.movecs'
SCF reference title: 'C2H6, cc-pVDZ basis, SCF optimized geometry'
******************
* IMPORTANT NOTE *
******************
This correlated calculation is based on an SCF reference in which
orbitals have been frozen or rearranged relative to the result of the
SCF calculation. From this point on, the orbitals are labeled in the
'correlated basis'.
Transformation block size 7, requiring 1 integral passes.
XForm_3cInts: Completed 1: 7 pass. @Sat Jun 17 16:00:05 1995
Energy evaluation using block sizes 7 7
RIMP2_V_E2: Approx. ints. done ( 1: 7, 1: 7) @Sat Jun 17 16:00:06 1995
RIMP2_V_E2: Copy to B done ( 1: 7, 1: 7) @Sat Jun 17 16:00:06 1995
RIMP2_V_E2: Denominators done ( 1: 7, 1: 7) @Sat Jun 17 16:00:06 1995
RIMP2_V_E2: Completed block ( 1: 7, 1: 7) @Sat Jun 17 16:00:06 1995
-------------
RI-MP2 energy
-------------
Reference energy: -79.235115497896075
Correlation energy: -0.303793323563716
Total RI-MP2 energy: -79.538908821459785
-----------------------
Performance information
-----------------------
Timer overhead = 2.27D-06 seconds/call
Nr. of calls CPU time (s) Wall time (s)
------------------------- --------------------- ---------------------
Name Min Avg Max Min Avg Max Min Avg Max
Overall 1 1 1 0. 0. 0. 21. 21. 21.
3c integral xform. 1 1 1 0. 0. 0. 7.4 7.4 7.4
Energy 1 1 1 0. 0. 0. 0.65 0.65 0.65
3c integral generati 1 1 1 0. 0. 0. 3.6 5.6 7.1
First 2/3 xform. 3 3 3 0. 0. 0. 4.51E-02 4.77E-02 5.05E-02
Final 1/3 xform. 1 1 1 0. 0. 0. 0.14 0.14 0.14
Write 3c integrals 1 1 1 0. 0. 0. 6.17E-02 6.40E-02 6.87E-02
Read 3c integrals 2 2 2 0. 0. 0. 0.11 0.12 0.12
2c integral generati 1 1 1 0. 0. 0. 9.0 9.0 9.0
V^{-1/2} 1 1 1 0. 0. 0. 2.9 2.9 2.9
Schwarz 4c 1 1 1 0. 0. 0. 0.31 0.31 0.31
Schwarz 2c 1 1 1 0. 0. 0. 5.72E-03 6.99E-03 9.25E-03
GA Create 3 3 3 0. 0. 0. 1.25E-02 1.25E-02 1.25E-02
Form 4ci 1 1 1 0. 0. 0. 0.23 0.23 0.23
Form A & B 1 1 1 0. 0. 0. 6.15E-02 6.15E-02 6.15E-02
Denominators 1 1 1 0. 0. 0. 1.16E-02 1.21E-02 1.33E-02
Pair Energies 1 1 1 0. 0. 0. 1.05E-03 9.82E-03 1.68E-02
Det. Energy Blocking 1 1 1 0. 0. 0. 3.44E-03 3.54E-03 3.58E-03
Summary of allocated global arrays
----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 2 11
current total bytes 0 0
maximum total bytes 1152 874584
calls per routine:
5 MA_alloc_get
6 MA_allocate_heap
0 MA_chop_stack
6 MA_free_heap
78 MA_get_index
0 MA_get_next_memhandle
2 MA_get_pointer
1 MA_init
0 MA_init_memhandle_iterator
2 MA_inquire_avail
1 MA_inquire_heap
1 MA_inquire_stack
72 MA_pop_stack
1 MA_print_stats
72 MA_push_get
72 MA_push_stack
3 MA_set_auto_verify
0 MA_set_error_print
1 MA_set_hard_fail
202 MA_sizeof
0 MA_sizeof_overhead
1 MA_summarize_allocated_blocks
443 MA_verify_allocator_stuff
Setting small eigenvalue to infinity 1 -9.3039640581172196E-14
Setting small eigenvalue to infinity 2 -9.3039640581172196E-14
Setting small eigenvalue to infinity 3 -9.3039640581172196E-14
Setting small eigenvalue to infinity 4 -9.3039640581172196E-14
Setting small eigenvalue to infinity 5 -9.3039640581172196E-14
Setting small eigenvalue to infinity 6 -9.3039640581172196E-14
Creating: host=circus, user=gg502,
file=nwchem, port=1181

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restart c2h6
#set "mp2:input vectors" c2h6.movecs
set "mp2:freeze orbitals" integer 1 2
basis "ri-mp2 basis"
C library cc-pvdz-uncon-df file fit.lib
H library cc-pvdz-uncon-pd file fit.lib
end
task rimp2

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examples/rimp2/c2h6-rifc02.out Normal file
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allocation unit: 524288K, max shmem: 52428800K
argument 1 = c2h6-rifc02.nwc
argument 2 = -master
argument 3 = circusf.pnl.gov
argument 4 = 1183
argument 5 = 1
argument 6 = 8
argument 7 = 0
argument 8 = 0
North West CHEM (NWCHEM)
------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest Laboratory
Richland, WA 99352
Job information
---------------
hostname = circus
program = nwchem
date = Sat Jun 17 16:00:13 1995
compiled = Sat Jun 17 15:57:25 EDT 1995
source = /home/gg502/proj/nwchem-950616
input = c2h6-rifc02.nwc
nproc = 8
Memory information
------------------
heap = 314573 doubles
stack = 314573 doubles
global = 2516582 doubles (allocated separately from heap & stack)
total = 3145728 doubles
verify = yes
file prefix = c2h6
NWCHEM Input Module
-------------------
Basis "ri-mp2 basis" -> ""
-----
C (Carbon)
----------
Exponent Coefficients
------------ ------------------------------------------------------------
1 S 6665.000000 0.000692
2 S 1000.000000 0.005329
3 S 228.000000 0.027077
4 S 64.710000 0.101718
5 S 21.060000 0.274740
6 S 7.495000 0.448564
7 S 2.797000 0.285074
8 S 0.521500 0.015204
9 S 0.159600 -0.003191
10 P 9.439000 0.038109
11 P 2.002000 0.209480
12 P 0.545600 0.508557
13 P 0.151700 0.468842
14 D 0.550000 1.000000
15 D 0.303400 1.000000
16 F 1.100000 1.000000
H (Hydrogen)
------------
Exponent Coefficients
------------ ------------------------------------------------------------
1 S 13.010000 0.019685
2 S 1.962000 0.137977
3 S 0.444600 0.478148
4 S 0.122000 0.501240
5 S 0.122000 1.000000
6 P 0.727000 1.000000
7 P 1.454000 1.000000
8 D 1.454000 1.000000
Read molecular orbitals from c2h6.movecs
Read molecular orbitals from c2h6.movecs
NWCHEM RI-MP2 Energy
--------------------
C2H6, cc-pVDZ basis, SCF optimized geometry
Nr. of AO basis functions: 60
Nr. of fitting basis functions: 188
Nr. of MO spin cases: 1
Nr. of MOs in SCF reference: 60
Nr. of occupied MOs in SCF ref.: 9
Nr. of virtual MOs in SCF ref.: 51
Nr. of MOs to be correlated: 58
Nr. of occupied MOs correlated: 7
Nr. of virtual MOs correlated: 51
RI integral approximation: 'V'
Threshold for Schwarz screening: 1.000E-08
Base file name for MO integrals 'mo3cint'
SCF reference file: 'c2h6.movecs'
SCF reference title: 'C2H6, cc-pVDZ basis, SCF optimized geometry'
******************
* IMPORTANT NOTE *
******************
This correlated calculation is based on an SCF reference in which
orbitals have been frozen or rearranged relative to the result of the
SCF calculation. From this point on, the orbitals are labeled in the
'correlated basis'.
Transformation block size 7, requiring 1 integral passes.
XForm_3cInts: Completed 1: 7 pass. @Sat Jun 17 16:00:32 1995
Energy evaluation using block sizes 7 7
RIMP2_V_E2: Approx. ints. done ( 1: 7, 1: 7) @Sat Jun 17 16:00:33 1995
RIMP2_V_E2: Copy to B done ( 1: 7, 1: 7) @Sat Jun 17 16:00:33 1995
RIMP2_V_E2: Denominators done ( 1: 7, 1: 7) @Sat Jun 17 16:00:33 1995
RIMP2_V_E2: Completed block ( 1: 7, 1: 7) @Sat Jun 17 16:00:33 1995
-------------
RI-MP2 energy
-------------
Reference energy: -79.235115497896075
Correlation energy: -0.306233173226324
Total RI-MP2 energy: -79.541348671122392
-----------------------
Performance information
-----------------------
Timer overhead = 2.22D-06 seconds/call
Nr. of calls CPU time (s) Wall time (s)
------------------------- --------------------- ---------------------
Name Min Avg Max Min Avg Max Min Avg Max
Overall 1 1 1 0. 0. 0. 19. 19. 19.
3c integral xform. 1 1 1 0. 0. 0. 8.2 8.2 8.2
Energy 1 1 1 0. 0. 0. 0.69 0.69 0.69
3c integral generati 1 1 1 0. 0. 0. 1.9 6.2 7.9
First 2/3 xform. 3 3 3 0. 0. 0. 2.08E-02 5.22E-02 5.92E-02
Final 1/3 xform. 1 1 1 0. 0. 0. 0.15 0.15 0.15
Write 3c integrals 1 1 1 0. 0. 0. 2.63E-02 6.75E-02 7.78E-02
Read 3c integrals 2 2 2 0. 0. 0. 4.64E-02 0.13 0.15
2c integral generati 1 1 1 0. 0. 0. 4.7 4.7 4.7
V^{-1/2} 1 1 1 0. 0. 0. 3.6 3.6 3.6
Schwarz 4c 1 1 1 0. 0. 0. 1.2 1.2 1.2
Schwarz 2c 1 1 1 0. 0. 0. 5.13E-03 7.40E-03 9.18E-03
GA Create 3 3 3 0. 0. 0. 1.24E-02 1.24E-02 1.25E-02
Form 4ci 1 1 1 0. 0. 0. 0.25 0.25 0.25
Form A & B 1 1 1 0. 0. 0. 6.00E-02 6.00E-02 6.00E-02
Denominators 1 1 1 0. 0. 0. 1.14E-02 1.18E-02 1.22E-02
Pair Energies 1 1 1 0. 0. 0. 1.06E-03 1.06E-02 1.57E-02
Det. Energy Blocking 1 1 1 0. 0. 0. 3.84E-03 3.93E-03 3.97E-03
Summary of allocated global arrays
----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 2 11
current total bytes 0 0
maximum total bytes 1152 1087704
calls per routine:
5 MA_alloc_get
6 MA_allocate_heap
0 MA_chop_stack
6 MA_free_heap
78 MA_get_index
0 MA_get_next_memhandle
2 MA_get_pointer
1 MA_init
0 MA_init_memhandle_iterator
2 MA_inquire_avail
1 MA_inquire_heap
1 MA_inquire_stack
72 MA_pop_stack
1 MA_print_stats
72 MA_push_get
72 MA_push_stack
3 MA_set_auto_verify
0 MA_set_error_print
1 MA_set_hard_fail
202 MA_sizeof
0 MA_sizeof_overhead
1 MA_summarize_allocated_blocks
443 MA_verify_allocator_stuff
Setting small eigenvalue to infinity 1 -5.1145111203003716E-15
Setting small eigenvalue to infinity 2 -5.1145111203003716E-15
Setting small eigenvalue to infinity 3 -5.1145111203003716E-15
Setting small eigenvalue to infinity 4 -5.1145111203003716E-15
Setting small eigenvalue to infinity 5 -5.1145111203003716E-15
Setting small eigenvalue to infinity 6 -5.1145111203003716E-15
Creating: host=circus, user=gg502,
file=nwchem, port=1183

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start c2h6
title
C2H6, cc-pVDZ basis, SCF optimized geometry
geometry
C 6 -1.4283194667 0.4026995833 0.0000000000
C 6 1.4283494333 0.7864895833 0.0000000000
H 1 -2.4268931667 2.2101424833 0.0000000000
H 1 -2.0424631667 -0.6506208167 -1.6665333000
H 1 -2.0424631667 -0.6506208167 1.6665333000
H 1 2.4268432333 -1.0210008167 0.0000000000
H 1 2.0425432333 1.8397924833 -1.6665233000
H 1 2.0425432333 1.8397924833 1.6665233000
end
basis
H library cc-pVDZ
C library cc-pVDZ
end
scf
thresh 1.0e-8
end
task scf

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basis h_cc-pvdz-uncon
h s
13.01000000 0.01968500
h s
1.96200000 0.13797700
h s
0.44460000 0.47814800
h s
0.12200000 0.50124000
h s
0.12200000 1.00000000
h p
0.72700000 1.00000000
end
# d fn from most diffuse p*p
basis h_cc-pvdz-uncon-d
h s
13.01000000 0.01968500
h s
1.96200000 0.13797700
h s
0.44460000 0.47814800
h s
0.12200000 0.50124000
h s
0.12200000 1.00000000
h p
0.72700000 1.00000000
h d
1.454 1.0
end
# p fn from most diffuse p*p
# d fn from most diffuse p*p
basis h_cc-pvdz-uncon-pd
h s
13.01000000 0.01968500
h s
1.96200000 0.13797700
h s
0.44460000 0.47814800
h s
0.12200000 0.50124000
h s
0.12200000 1.00000000
h p
0.72700000 1.00000000
h p
1.454 1.0
h d
1.454 1.0
end
# p fn from most diffuse p*p
# d fn from most diffuse p*p
# p fn from tighest s*p
basis h_cc-pvdz-uncon-2pd
h s
13.01000000 0.01968500
h s
1.96200000 0.13797700
h s
0.44460000 0.47814800
h s
0.12200000 0.50124000
h s
0.12200000 1.00000000
h p
0.72700000 1.00000000
h p
1.454 1.0
h d
1.454 1.0
h p
13.737 1.0
end
# p fn from most diffuse p*p
# d fn from most diffuse p*p
# s fn from tighest s*s
basis h_cc-pvdz-uncon-spd
h s
13.01000000 0.01968500
h s
1.96200000 0.13797700
h s
0.44460000 0.47814800
h s
0.12200000 0.50124000
h s
0.12200000 1.00000000
h p
0.72700000 1.00000000
h p
1.454 1.0
h d
1.454 1.0
h s
26.02 1.0
end
basis c_cc-pvdz-uncon
c s
6665.00000000 0.00069200
c s
1000.00000000 0.00532900
c s
228.00000000 0.02707700
c s
64.71000000 0.10171800
c s
21.06000000 0.27474000
c s
7.49500000 0.44856400
c s
2.79700000 0.28507400
c s
0.52150000 0.01520400
c s
0.15960000 -0.00319100
c p
9.43900000 0.03810900
c p
2.00200000 0.20948000
c p
0.54560000 0.50855700
c p
0.15170000 0.46884200
c d
0.55000000 1.00000000
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
basis c_cc-pvdz-uncon-df
c s
6665.00000000 0.00069200
c s
1000.00000000 0.00532900
c s
228.00000000 0.02707700
c s
64.71000000 0.10171800
c s
21.06000000 0.27474000
c s
7.49500000 0.44856400
c s
2.79700000 0.28507400
c s
0.52150000 0.01520400
c s
0.15960000 -0.00319100
c p
9.43900000 0.03810900
c p
2.00200000 0.20948000
c p
0.54560000 0.50855700
c p
0.15170000 0.46884200
c d
0.55000000 1.00000000
c d
0.3034 1.0
c f
1.1 1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# d fn from tighest p*p
basis c_cc-pvdz-uncon-2df
c s
6665.00000000 0.00069200
c s
1000.00000000 0.00532900
c s
228.00000000 0.02707700
c s
64.71000000 0.10171800
c s
21.06000000 0.27474000
c s
7.49500000 0.44856400
c s
2.79700000 0.28507400
c s
0.52150000 0.01520400
c s
0.15960000 -0.00319100
c p
9.43900000 0.03810900
c p
2.00200000 0.20948000
c p
0.54560000 0.50855700
c p
0.15170000 0.46884200
c d
0.55000000 1.00000000
c d
0.3034 1.0
c f
1.1 1.0
c d
18.878 1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# d fn from most diffuse d*d
basis c_cc-pvdz-uncon-2df-a
c s
6665.00000000 0.00069200
c s
1000.00000000 0.00532900
c s
228.00000000 0.02707700
c s
64.71000000 0.10171800
c s
21.06000000 0.27474000
c s
7.49500000 0.44856400
c s
2.79700000 0.28507400
c s
0.52150000 0.01520400
c s
0.15960000 -0.00319100
c p
9.43900000 0.03810900
c p
2.00200000 0.20948000
c p
0.54560000 0.50855700
c p
0.15170000 0.46884200
c d
0.55000000 1.00000000
c d
0.3034 1.0
c f
1.1 1.0
c d
1.1 1.0
end
# d fn from first three most significant p*p
# f fn from most diffuse d*d
basis c_cc-pvdz-uncon-3df-a
c s
6665.00000000 0.00069200
c s
1000.00000000 0.00532900
c s
228.00000000 0.02707700
c s
64.71000000 0.10171800
c s
21.06000000 0.27474000
c s
7.49500000 0.44856400
c s
2.79700000 0.28507400
c s
0.52150000 0.01520400
c s
0.15960000 -0.00319100
c p
9.43900000 0.03810900
c p
2.00200000 0.20948000
c p
0.54560000 0.50855700
c p
0.15170000 0.46884200
c d
0.55000000 1.00000000
c d
0.3034 1.0
c f
1.1 1.0
c d
1.1 1.0
c d
2.5476 1.0
end
# s & p half of most diffuse exponents
# d fn from first three most significant p*p
# f fn from most diffuse d*d
basis c_cc-pvdz-uncon-sp3df-a
c s
6665.00000000 0.00069200
c s
1000.00000000 0.00532900
c s
228.00000000 0.02707700
c s
64.71000000 0.10171800
c s
21.06000000 0.27474000
c s
7.49500000 0.44856400
c s
2.79700000 0.28507400
c s
0.52150000 0.01520400
c s
0.15960000 -0.00319100
c p
9.43900000 0.03810900
c p
2.00200000 0.20948000
c p
0.54560000 0.50855700
c p
0.15170000 0.46884200
c d
0.55000000 1.00000000
c d
0.3034 1.0
c f
1.1 1.0
c d
1.1 1.0
c d
2.5476 1.0
c s
0.08 1.0
c p
0.075 1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# s fn from tightest s*s
# p fn from tightest p*p
basis c_cc-pvdz-uncon-spdf
c s
6665.00000000 0.00069200
c s
1000.00000000 0.00532900
c s
228.00000000 0.02707700
c s
64.71000000 0.10171800
c s
21.06000000 0.27474000
c s
7.49500000 0.44856400
c s
2.79700000 0.28507400
c s
0.52150000 0.01520400
c s
0.15960000 -0.00319100
c p
9.43900000 0.03810900
c p
2.00200000 0.20948000
c p
0.54560000 0.50855700
c p
0.15170000 0.46884200
c d
0.55000000 1.00000000
c d
0.3034 1.0
c f
1.1 1.0
c s
13330.0 1.0
c p
18.878 1.0
end
basis o_cc-pvdz-uncon
o s
11720.00000000 0.00071000
o s
1759.00000000 0.00547000
o s
400.80000000 0.02783700
o s
113.70000000 0.10480000
o s
37.03000000 0.28306200
o s
13.27000000 0.44871900
o s
5.02500000 0.27095200
o s
1.01300000 0.01545800
o s
0.30230000 -0.00258500
o p
17.70000000 0.04301800
o p
3.85400000 0.22891300
o p
1.04600000 0.50872800
o p
0.27530000 0.46053100
o d
1.18500000 1.00000000
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
basis o_cc-pvdz-uncon-df
o s
11720.00000000 0.00071000
o s
1759.00000000 0.00547000
o s
400.80000000 0.02783700
o s
113.70000000 0.10480000
o s
37.03000000 0.28306200
o s
13.27000000 0.44871900
o s
5.02500000 0.27095200
o s
1.01300000 0.01545800
o s
0.30230000 -0.00258500
o p
17.70000000 0.04301800
o p
3.85400000 0.22891300
o p
1.04600000 0.50872800
o p
0.27530000 0.46053100
o d
1.18500000 1.00000000
o d
0.5506 1.0
o f
2.370 1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# d fn from tighest p*p
basis o_cc-pvdz-uncon-2df
o s
11720.00000000 0.00071000
o s
1759.00000000 0.00547000
o s
400.80000000 0.02783700
o s
113.70000000 0.10480000
o s
37.03000000 0.28306200
o s
13.27000000 0.44871900
o s
5.02500000 0.27095200
o s
1.01300000 0.01545800
o s
0.30230000 -0.00258500
o p
17.70000000 0.04301800
o p
3.85400000 0.22891300
o p
1.04600000 0.50872800
o p
0.27530000 0.46053100
o d
1.18500000 1.00000000
o d
0.5506 1.0
o f
2.370 1.0
o d
35.4 1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# d fn from most diffuse d*d
basis o_cc-pvdz-uncon-2df-a
o s
11720.00000000 0.00071000
o s
1759.00000000 0.00547000
o s
400.80000000 0.02783700
o s
113.70000000 0.10480000
o s
37.03000000 0.28306200
o s
13.27000000 0.44871900
o s
5.02500000 0.27095200
o s
1.01300000 0.01545800
o s
0.30230000 -0.00258500
o p
17.70000000 0.04301800
o p
3.85400000 0.22891300
o p
1.04600000 0.50872800
o p
0.27530000 0.46053100
o d
1.18500000 1.00000000
o d
0.5506 1.0
o f
2.370 1.0
o d
2.370 1.0
end
# d fn from three most important p*p
# f fn from most diffuse d*d
basis o_cc-pvdz-uncon-3df-a
o s
11720.00000000 0.00071000
o s
1759.00000000 0.00547000
o s
400.80000000 0.02783700
o s
113.70000000 0.10480000
o s
37.03000000 0.28306200
o s
13.27000000 0.44871900
o s
5.02500000 0.27095200
o s
1.01300000 0.01545800
o s
0.30230000 -0.00258500
o p
17.70000000 0.04301800
o p
3.85400000 0.22891300
o p
1.04600000 0.50872800
o p
0.27530000 0.46053100
o d
1.18500000 1.00000000
o d
0.5506 1.0
o f
2.370 1.0
o d
2.370 1.0
o d
4.900 1.0
end
# diffuse s & p at 1/2 lowest exponent
# d fn from three most important p*p
# f fn from most diffuse d*d
basis o_cc-pvdz-uncon-sp3df-a
o s
11720.00000000 0.00071000
o s
1759.00000000 0.00547000
o s
400.80000000 0.02783700
o s
113.70000000 0.10480000
o s
37.03000000 0.28306200
o s
13.27000000 0.44871900
o s
5.02500000 0.27095200
o s
1.01300000 0.01545800
o s
0.30230000 -0.00258500
o p
17.70000000 0.04301800
o p
3.85400000 0.22891300
o p
1.04600000 0.50872800
o p
0.27530000 0.46053100
o d
1.18500000 1.00000000
o d
0.5506 1.0
o f
2.370 1.0
o d
2.370 1.0
o d
4.900 1.0
o s
0.15 1.0
o p
0.135 1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# s fn from tightest s*s
# p fn from tightest p*p
basis o_cc-pvdz-uncon-spdf
o s
11720.00000000 0.00071000
o s
1759.00000000 0.00547000
o s
400.80000000 0.02783700
o s
113.70000000 0.10480000
o s
37.03000000 0.28306200
o s
13.27000000 0.44871900
o s
5.02500000 0.27095200
o s
1.01300000 0.01545800
o s
0.30230000 -0.00258500
o p
17.70000000 0.04301800
o p
3.85400000 0.22891300
o p
1.04600000 0.50872800
o p
0.27530000 0.46053100
o d
1.18500000 1.00000000
o d
0.5506 1.0
o f
2.370 1.0
o s
23440.0 1.0
o p
35.4 1.0
end
basis f_cc-pvdz-uncon
f s
14710.00000000 0.00072100
f s
2207.00000000 0.00555300
f s
502.80000000 0.02826700
f s
142.60000000 0.10644400
f s
46.47000000 0.28681400
f s
16.70000000 0.44864100
f s
6.35600000 0.26476100
f s
1.31600000 0.01533300
f s
0.38970000 -0.00233200
f p
22.67000000 0.04487800
f p
4.97700000 0.23571800
f p
1.34700000 0.50852100
f p
0.34710000 0.45812000
f d
1.64000000 1.00000000
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
basis f_cc-pvdz-uncon-df
f s
14710.00000000 0.00072100
f s
2207.00000000 0.00555300
f s
502.80000000 0.02826700
f s
142.60000000 0.10644400
f s
46.47000000 0.28681400
f s
16.70000000 0.44864100
f s
6.35600000 0.26476100
f s
1.31600000 0.01533300
f s
0.38970000 -0.00233200
f p
22.67000000 0.04487800
f p
4.97700000 0.23571800
f p
1.34700000 0.50852100
f p
0.34710000 0.45812000
f d
1.64000000 1.00000000
f d
0.6942 1.0
f f
3.28 1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# d fn from tighest p*p
basis f_cc-pvdz-uncon-2df
f s
14710.00000000 0.00072100
f s
2207.00000000 0.00555300
f s
502.80000000 0.02826700
f s
142.60000000 0.10644400
f s
46.47000000 0.28681400
f s
16.70000000 0.44864100
f s
6.35600000 0.26476100
f s
1.31600000 0.01533300
f s
0.38970000 -0.00233200
f p
22.67000000 0.04487800
f p
4.97700000 0.23571800
f p
1.34700000 0.50852100
f p
0.34710000 0.45812000
f d
1.64000000 1.00000000
f d
0.6942 1.0
f f
3.28 1.0
f d
45.34 1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# d fn from most diffuse d*d
basis f_cc-pvdz-uncon-2df-a
f s
14710.00000000 0.00072100
f s
2207.00000000 0.00555300
f s
502.80000000 0.02826700
f s
142.60000000 0.10644400
f s
46.47000000 0.28681400
f s
16.70000000 0.44864100
f s
6.35600000 0.26476100
f s
1.31600000 0.01533300
f s
0.38970000 -0.00233200
f p
22.67000000 0.04487800
f p
4.97700000 0.23571800
f p
1.34700000 0.50852100
f p
0.34710000 0.45812000
f d
1.64000000 1.00000000
f d
0.6942 1.0
f f
3.28 1.0
f d
3.28 1.0
end
# d fn from three most important p*p
# f fn from most diffuse d*d
basis f_cc-pvdz-uncon-3df-a
f s
14710.00000000 0.00072100
f s
2207.00000000 0.00555300
f s
502.80000000 0.02826700
f s
142.60000000 0.10644400
f s
46.47000000 0.28681400
f s
16.70000000 0.44864100
f s
6.35600000 0.26476100
f s
1.31600000 0.01533300
f s
0.38970000 -0.00233200
f p
22.67000000 0.04487800
f p
4.97700000 0.23571800
f p
1.34700000 0.50852100
f p
0.34710000 0.45812000
f d
1.64000000 1.00000000
f d
0.6942 1.0
f f
3.28 1.0
f d
3.28 1.0
f d
6.324 1.0
end
# s & p half of most diffuse in basis
# d fn from three most important p*p
# f fn from most diffuse d*d
basis f_cc-pvdz-uncon-sp3df-a
f s
14710.00000000 0.00072100
f s
2207.00000000 0.00555300
f s
502.80000000 0.02826700
f s
142.60000000 0.10644400
f s
46.47000000 0.28681400
f s
16.70000000 0.44864100
f s
6.35600000 0.26476100
f s
1.31600000 0.01533300
f s
0.38970000 -0.00233200
f p
22.67000000 0.04487800
f p
4.97700000 0.23571800
f p
1.34700000 0.50852100
f p
0.34710000 0.45812000
f d
1.64000000 1.00000000
f d
0.6942 1.0
f f
3.28 1.0
f d
3.28 1.0
f d
6.324 1.0
f s
0.195 1.0
f p
0.1735 1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# s fn from tightest s*s
# p fn from tightest p*p
basis f_cc-pvdz-uncon-spdf
f s
14710.00000000 0.00072100
f s
2207.00000000 0.00555300
f s
502.80000000 0.02826700
f s
142.60000000 0.10644400
f s
46.47000000 0.28681400
f s
16.70000000 0.44864100
f s
6.35600000 0.26476100
f s
1.31600000 0.01533300
f s
0.38970000 -0.00233200
f p
22.67000000 0.04487800
f p
4.97700000 0.23571800
f p
1.34700000 0.50852100
f p
0.34710000 0.45812000
f d
1.64000000 1.00000000
f d
0.6942 1.0
f f
3.28 1.0
f s
29420.0 1.0
f p
45.34 1.0
end

11
examples/rimp2/h2o-rifc02.nwc Normal file
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@ -0,0 +1,11 @@
restart h2o
#set "mp2:input vectors" h2o.movecs
set "mp2:freeze orbitals" integer 1
basis "ri-mp2 basis"
O library cc-pvdz-uncon-df file fit.lib
H library cc-pvdz-uncon-pd file fit.lib
end
task rimp2

234
examples/rimp2/h2o-rifc02.out Normal file
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@ -0,0 +1,234 @@
allocation unit: 524288K, max shmem: 52428800K
argument 1 = h2o-rifc02.nwc
argument 2 = -master
argument 3 = circusf.pnl.gov
argument 4 = 1185
argument 5 = 1
argument 6 = 8
argument 7 = 0
argument 8 = 0
North West CHEM (NWCHEM)
------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest Laboratory
Richland, WA 99352
Job information
---------------
hostname = circus
program = nwchem
date = Sat Jun 17 16:00:39 1995
compiled = Sat Jun 17 15:57:25 EDT 1995
source = /home/gg502/proj/nwchem-950616
input = h2o-rifc02.nwc
nproc = 8
Memory information
------------------
heap = 314573 doubles
stack = 314573 doubles
global = 2516582 doubles (allocated separately from heap & stack)
total = 3145728 doubles
verify = yes
file prefix = h2o
NWCHEM Input Module
-------------------
Basis "ri-mp2 basis" -> ""
-----
O (Oxygen)
----------
Exponent Coefficients
------------ ------------------------------------------------------------
1 S 11720.000000 0.000710
2 S 1759.000000 0.005470
3 S 400.800000 0.027837
4 S 113.700000 0.104800
5 S 37.030000 0.283062
6 S 13.270000 0.448719
7 S 5.025000 0.270952
8 S 1.013000 0.015458
9 S 0.302300 -0.002585
10 P 17.700000 0.043018
11 P 3.854000 0.228913
12 P 1.046000 0.508728
13 P 0.275300 0.460531
14 D 1.185000 1.000000
15 D 0.550600 1.000000
16 F 2.370000 1.000000
H (Hydrogen)
------------
Exponent Coefficients
------------ ------------------------------------------------------------
1 S 13.010000 0.019685
2 S 1.962000 0.137977
3 S 0.444600 0.478148
4 S 0.122000 0.501240
5 S 0.122000 1.000000
6 P 0.727000 1.000000
7 P 1.454000 1.000000
8 D 1.454000 1.000000
Read molecular orbitals from h2o.movecs
Read molecular orbitals from h2o.movecs
NWCHEM RI-MP2 Energy
--------------------
H2O, cc-pVDZ basis, SCF optimized geometry
Nr. of AO basis functions: 25
Nr. of fitting basis functions: 77
Nr. of MO spin cases: 1
Nr. of MOs in SCF reference: 25
Nr. of occupied MOs in SCF ref.: 5
Nr. of virtual MOs in SCF ref.: 20
Nr. of MOs to be correlated: 24
Nr. of occupied MOs correlated: 4
Nr. of virtual MOs correlated: 20
RI integral approximation: 'V'
Threshold for Schwarz screening: 1.000E-08
Base file name for MO integrals 'mo3cint'
SCF reference file: 'h2o.movecs'
SCF reference title: 'H2O, cc-pVDZ basis, SCF optimized geometry'
******************
* IMPORTANT NOTE *
******************
This correlated calculation is based on an SCF reference in which
orbitals have been frozen or rearranged relative to the result of the
SCF calculation. From this point on, the orbitals are labeled in the
'correlated basis'.
Transformation block size 4, requiring 1 integral passes.
XForm_3cInts: Completed 1: 4 pass. @Sat Jun 17 16:00:43 1995
Energy evaluation using block sizes 4 4
RIMP2_V_E2: Approx. ints. done ( 1: 4, 1: 4) @Sat Jun 17 16:00:43 1995
RIMP2_V_E2: Copy to B done ( 1: 4, 1: 4) @Sat Jun 17 16:00:43 1995
RIMP2_V_E2: Denominators done ( 1: 4, 1: 4) @Sat Jun 17 16:00:43 1995
RIMP2_V_E2: Completed block ( 1: 4, 1: 4) @Sat Jun 17 16:00:43 1995
-------------
RI-MP2 energy
-------------
Reference energy: -76.027389123373652
Correlation energy: -0.205508684629465
Total RI-MP2 energy: -76.232897808003116
-----------------------
Performance information
-----------------------
Timer overhead = 2.25D-06 seconds/call
Nr. of calls CPU time (s) Wall time (s)
------------------------- --------------------- ---------------------
Name Min Avg Max Min Avg Max Min Avg Max
Overall 1 1 1 0. 0. 0. 3.1 3.1 3.1
3c integral xform. 1 1 1 0. 0. 0. 0.79 0.79 0.79
Energy 1 1 1 0. 0. 0. 0.22 0.22 0.22
3c integral generati 0 0 1 0. 0. 0. 0. 0.40 0.71
First 2/3 xform. 0 2 3 0. 0. 0. 0. 1.48E-02 2.61E-02
Final 1/3 xform. 1 1 1 0. 0. 0. 3.34E-02 3.34E-02 3.34E-02
Write 3c integrals 1 1 1 0. 0. 0. 1.03E-04 6.10E-03 1.06E-02
Read 3c integrals 2 2 2 0. 0. 0. 1.01E-04 1.12E-02 1.85E-02
2c integral generati 1 1 1 0. 0. 0. 0.41 0.41 0.41
V^{-1/2} 1 1 1 0. 0. 0. 0.69 0.69 0.69
Schwarz 4c 1 1 1 0. 0. 0. 0.18 0.18 0.18
Schwarz 2c 1 1 1 0. 0. 0. 2.20E-03 4.56E-03 7.54E-03
GA Create 3 3 3 0. 0. 0. 8.26E-03 8.28E-03 8.31E-03
Form 4ci 1 1 1 0. 0. 0. 3.49E-02 3.59E-02 3.61E-02
Form A & B 1 1 1 0. 0. 0. 3.70E-03 3.71E-03 3.72E-03
Denominators 1 1 1 0. 0. 0. 7.49E-04 7.69E-04 7.79E-04
Pair Energies 1 1 1 0. 0. 0. 5.36E-04 7.76E-03 1.10E-02
Det. Energy Blocking 1 1 1 0. 0. 0. 2.88E-03 2.98E-03 3.01E-03
Summary of allocated global arrays
----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 2 11
current total bytes 0 0
maximum total bytes 592 800096
calls per routine:
5 MA_alloc_get
6 MA_allocate_heap
0 MA_chop_stack
6 MA_free_heap
68 MA_get_index
0 MA_get_next_memhandle
2 MA_get_pointer
1 MA_init
0 MA_init_memhandle_iterator
2 MA_inquire_avail
1 MA_inquire_heap
1 MA_inquire_stack
62 MA_pop_stack
1 MA_print_stats
62 MA_push_get
62 MA_push_stack
3 MA_set_auto_verify
0 MA_set_error_print
1 MA_set_hard_fail
202 MA_sizeof
0 MA_sizeof_overhead
1 MA_summarize_allocated_blocks
413 MA_verify_allocator_stuff
Creating: host=circus, user=gg502,
file=nwchem, port=1185

21
examples/rimp2/h2o-scf.nwc Normal file
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start h2o
title
H2O, cc-pVDZ basis, SCF optimized geometry
geometry
H 1 0.0000000000 1.4140780900 -1.1031626600
H 1 0.0000000000 -1.4140780900 -1.1031626600
O 8 0.0000000000 0.0000000000 -0.0080100000
end
basis
H library cc-pVDZ
O library cc-pVDZ
end
scf
thresh 1.0e-8
end
task scf

11
examples/rimp2/hf-rifc02.nwc Normal file
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restart hf
#set "mp2:input vectors" hf.movecs
set "mp2:freeze orbitals" integer 1
basis "ri-mp2 basis"
F library cc-pvdz-uncon-df file fit.lib
H library cc-pvdz-uncon-pd file fit.lib
end
task rimp2

234
examples/rimp2/hf-rifc02.out Normal file
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allocation unit: 524288K, max shmem: 52428800K
argument 1 = hf-rifc02.nwc
argument 2 = -master
argument 3 = circusf.pnl.gov
argument 4 = 1187
argument 5 = 1
argument 6 = 8
argument 7 = 0
argument 8 = 0
North West CHEM (NWCHEM)
------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest Laboratory
Richland, WA 99352
Job information
---------------
hostname = circus
program = nwchem
date = Sat Jun 17 16:00:50 1995
compiled = Sat Jun 17 15:57:25 EDT 1995
source = /home/gg502/proj/nwchem-950616
input = hf-rifc02.nwc
nproc = 8
Memory information
------------------
heap = 314573 doubles
stack = 314573 doubles
global = 2516582 doubles (allocated separately from heap & stack)
total = 3145728 doubles
verify = yes
file prefix = hf
NWCHEM Input Module
-------------------
Basis "ri-mp2 basis" -> ""
-----
F (Fluorine)
------------
Exponent Coefficients
------------ ------------------------------------------------------------
1 S 14710.000000 0.000721
2 S 2207.000000 0.005553
3 S 502.800000 0.028267
4 S 142.600000 0.106444
5 S 46.470000 0.286814
6 S 16.700000 0.448641
7 S 6.356000 0.264761
8 S 1.316000 0.015333
9 S 0.389700 -0.002332
10 P 22.670000 0.044878
11 P 4.977000 0.235718
12 P 1.347000 0.508521
13 P 0.347100 0.458120
14 D 1.640000 1.000000
15 D 0.694200 1.000000
16 F 3.280000 1.000000
H (Hydrogen)
------------
Exponent Coefficients
------------ ------------------------------------------------------------
1 S 13.010000 0.019685
2 S 1.962000 0.137977
3 S 0.444600 0.478148
4 S 0.122000 0.501240
5 S 0.122000 1.000000
6 P 0.727000 1.000000
7 P 1.454000 1.000000
8 D 1.454000 1.000000
Read molecular orbitals from hf.movecs
Read molecular orbitals from hf.movecs
NWCHEM RI-MP2 Energy
--------------------
HF, cc-pVDZ basis, SCF optimized geometry
Nr. of AO basis functions: 20
Nr. of fitting basis functions: 60
Nr. of MO spin cases: 1
Nr. of MOs in SCF reference: 20
Nr. of occupied MOs in SCF ref.: 5
Nr. of virtual MOs in SCF ref.: 15
Nr. of MOs to be correlated: 19
Nr. of occupied MOs correlated: 4
Nr. of virtual MOs correlated: 15
RI integral approximation: 'V'
Threshold for Schwarz screening: 1.000E-08
Base file name for MO integrals 'mo3cint'
SCF reference file: 'hf.movecs'
SCF reference title: 'HF, cc-pVDZ basis, SCF optimized geometry'
******************
* IMPORTANT NOTE *
******************
This correlated calculation is based on an SCF reference in which
orbitals have been frozen or rearranged relative to the result of the
SCF calculation. From this point on, the orbitals are labeled in the
'correlated basis'.
Transformation block size 4, requiring 1 integral passes.
XForm_3cInts: Completed 1: 4 pass. @Sat Jun 17 16:00:54 1995
Energy evaluation using block sizes 4 4
RIMP2_V_E2: Approx. ints. done ( 1: 4, 1: 4) @Sat Jun 17 16:00:54 1995
RIMP2_V_E2: Copy to B done ( 1: 4, 1: 4) @Sat Jun 17 16:00:54 1995
RIMP2_V_E2: Denominators done ( 1: 4, 1: 4) @Sat Jun 17 16:00:54 1995
RIMP2_V_E2: Completed block ( 1: 4, 1: 4) @Sat Jun 17 16:00:54 1995
-------------
RI-MP2 energy
-------------
Reference energy: -100.020126034581080
Correlation energy: -0.206672874383373
Total RI-MP2 energy: -100.226798908964450
-----------------------
Performance information
-----------------------
Timer overhead = 2.26D-06 seconds/call
Nr. of calls CPU time (s) Wall time (s)
------------------------- --------------------- ---------------------
Name Min Avg Max Min Avg Max Min Avg Max
Overall 1 1 1 0. 0. 0. 2.4 2.5 2.5
3c integral xform. 1 1 1 0. 0. 0. 0.48 0.48 0.48
Energy 1 1 1 0. 0. 0. 0.17 0.17 0.17
3c integral generati 0 0 1 0. 0. 0. 0. 0.20 0.43
First 2/3 xform. 0 1 3 0. 0. 0. 0. 1.16E-02 2.40E-02
Final 1/3 xform. 1 1 1 0. 0. 0. 2.10E-02 2.10E-02 2.11E-02
Write 3c integrals 1 1 1 0. 0. 0. 1.06E-04 3.64E-03 7.23E-03
Read 3c integrals 2 2 2 0. 0. 0. 1.24E-04 7.16E-03 1.44E-02
2c integral generati 1 1 1 0. 0. 0. 0.38 0.38 0.38
V^{-1/2} 1 1 1 0. 0. 0. 0.22 0.22 0.22
Schwarz 4c 1 1 1 0. 0. 0. 0.22 0.22 0.22
Schwarz 2c 1 1 1 0. 0. 0. 2.04E-03 3.89E-03 7.39E-03
GA Create 3 3 3 0. 0. 0. 6.29E-03 6.36E-03 6.39E-03
Form 4ci 1 1 1 0. 0. 0. 1.95E-02 1.95E-02 1.95E-02
Form A & B 1 1 1 0. 0. 0. 2.87E-03 2.88E-03 2.89E-03
Denominators 1 1 1 0. 0. 0. 4.85E-04 5.38E-04 5.51E-04
Pair Energies 1 1 1 0. 0. 0. 5.32E-04 3.54E-03 6.60E-03
Det. Energy Blocking 1 1 1 0. 0. 0. 3.40E-03 3.50E-03 3.53E-03
Summary of allocated global arrays
----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 2 9
current total bytes 0 0
maximum total bytes 512 800096
calls per routine:
5 MA_alloc_get
6 MA_allocate_heap
0 MA_chop_stack
6 MA_free_heap
63 MA_get_index
0 MA_get_next_memhandle
2 MA_get_pointer
1 MA_init
0 MA_init_memhandle_iterator
2 MA_inquire_avail
1 MA_inquire_heap
1 MA_inquire_stack
57 MA_pop_stack
1 MA_print_stats
57 MA_push_get
57 MA_push_stack
3 MA_set_auto_verify
0 MA_set_error_print
1 MA_set_hard_fail
202 MA_sizeof
0 MA_sizeof_overhead
1 MA_summarize_allocated_blocks
398 MA_verify_allocator_stuff
Creating: host=circus, user=gg502,
file=nwchem, port=1187

20
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start hf
title
HF, cc-pVDZ basis, SCF optimized geometry
geometry
H 1 0.1482000000 0.0000000000 0.0000000000
F 9 1.8518000000 0.0000000000 0.0000000000
end
basis
H library cc-pVDZ
F library cc-pVDZ
end
scf
thresh 1.0e-8
end
task scf