pymolpro 1.19.4__py3-none-any.whl

pymolpro/TestProject.molpro/Info.plist

@@ -0,0 +1,19 @@
+<?xml version="1.0"?>
+<plist>
+	<dict>
+		<key>run_directories</key>
+		<string>1 </string>
+		<key>current_run</key>
+		<string>0</string>
+		<key>jobnumber</key>
+		<string>17869</string>
+		<key>_status</key>
+		<string>3</string>
+		<key>project_hash</key>
+		<string>17038499297151771845</string>
+		<key>input_specification</key>
+		<string>{"method": ["hf", "mp2"]}</string>
+		<key>backend</key>
+		<string>local</string>
+	</dict>
+</plist>

pymolpro/TestProject.molpro/TestProject.inp

@@ -0,0 +1,6 @@
+symmetry,x,y
+geometry={He;He,He,3}
+rhf
+mp2
+ccsd
+put,xml

pymolpro/TestProject.molpro/molpro.rc

@@ -0,0 +1 @@
+--xml-output --no-backup

pymolpro/TestProject.molpro/run/1.molpro/1.inp

@@ -0,0 +1,6 @@
+symmetry,x,y
+geometry={He;He,He,3}
+rhf
+mp2
+ccsd
+put,xml

pymolpro/TestProject.molpro/run/1.molpro/1.out

@@ -0,0 +1,352 @@
+
+ Working directory              : /var/folders/qd/f26v1rbd3g5341rsg3s9j4v80000gn/T//molpro.1N3CWq2Cbq/
+ Global scratch directory       : /var/folders/qd/f26v1rbd3g5341rsg3s9j4v80000gn/T//molpro.1N3CWq2Cbq/
+ Wavefunction directory         : /Users/peterk/wfu/
+ Main file repository           : /var/folders/qd/f26v1rbd3g5341rsg3s9j4v80000gn/T//molpro.1N3CWq2Cbq/
+
+ id        : peterk
+
+ Nodes          nprocs
+ pjk2022.connect    1
+ GA implementation: MPI file
+ GA implementation (serial work in mppx): MPI file
+
+ Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
+ default implementation of scratch files=df  
+
+
+ Variables initialized (1026), CPU time= 0.00 sec
+ symmetry,x,y
+ geometry={He;He,He,3}
+ rhf
+ mp2
+ ccsd
+ put,xml
+ Commands initialized (841), CPU time= 0.01 sec, 687 directives.
+ Default parameters read. Elapsed time= 0.05 sec
+
+ Checking input...
+ Passed
+1
+
+
+                                         ***  PROGRAM SYSTEM MOLPRO  ***
+                                       Copyright, TTI GmbH Stuttgart, 2015
+                                    Version 2023.1 linked Tue Feb 14 17:27:19 2023
+
+
+ **********************************************************************************************************************************
+ LABEL *                                                                                 
+  64 bit serial version                                                                  DATE: 15-Feb-23          TIME: 07:49:38  
+ **********************************************************************************************************************************
+
+ SHA1:             a9d442160209409ad326f3e3e50bb5f9f239f41f
+ **********************************************************************************************************************************
+
+ Memory per process:        32 MW
+ Total memory per node:     32 MW
+
+ GA preallocation disabled
+ GA check disabled
+
+ Variable memory set to 32.0 MW
+
+ ZSYMEL=X  Y  
+
+
+
+ Recomputing integrals since basis changed
+
+
+ Using spherical harmonics
+
+ Library entry HE     S cc-pVDZ              selected for orbital group  1
+ Library entry HE     P cc-pVDZ              selected for orbital group  1
+
+
+ PROGRAM * 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: Linear
+ User-specified symmetry elements: X,Y
+ Symmetry elements: X,Y
+ Rotational constants:     100.1982689    100.1982689      0.0000000 GHz  (calculated with average atomic masses)
+
+ Point group  C2v 
+
+
+
+ ATOMIC COORDINATES
+
+ NR  ATOM    CHARGE       X              Y              Z
+
+   1  HE      2.00    0.000000000    0.000000000   -1.500000000
+   2  HE      2.00    0.000000000    0.000000000    1.500000000
+
+ NUCLEAR CHARGE:                    4
+ NUMBER OF PRIMITIVE AOS:          14
+ NUMBER OF SYMMETRY AOS:           14
+ NUMBER OF CONTRACTIONS:           10   (    6A1  +    2B1  +    2B2  +    0A2  )
+ NUMBER OF INNER CORE ORBITALS:     0   (    0A1  +    0B1  +    0B2  +    0A2  )
+ NUMBER OF OUTER CORE ORBITALS:     0   (    0A1  +    0B1  +    0B2  +    0A2  )
+ NUMBER OF VALENCE ORBITALS:        2   (    2A1  +    0B1  +    0B2  +    0A2  )
+
+
+ NUCLEAR REPULSION ENERGY    1.33333333
+
+ Eigenvalues of metric
+
+         1 0.945E-01 0.119E+00 0.947E+00 0.102E+01 0.155E+01 0.227E+01
+         2 0.997E+00 0.100E+01
+         3 0.997E+00 0.100E+01
+
+
+ Contracted 2-electron integrals neglected if value below      1.0D-11
+ AO integral compression algorithm  1   Integral accuracy      1.0D-11
+
+     0.262 MB (compressed) written to integral file (100.0%)
+
+
+ NUMBER OF SORTED TWO-ELECTRON INTEGRALS:        648.     BUFFER LENGTH:  32768
+ NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:        648      RECORD LENGTH: 524288
+
+ Memory used in sort:       0.56 MW
+
+ SORT1 READ         777. AND WROTE         608. INTEGRALS IN      1 RECORDS. CPU TIME:     0.00 SEC, REAL TIME:     0.00 SEC
+ SORT2 READ         608. AND WROTE         648. INTEGRALS IN      1 RECORDS. CPU TIME:     0.00 SEC, REAL TIME:     0.00 SEC
+
+ FILE SIZES:   FILE 1:    30.2 MBYTE,  FILE 4:     4.2 MBYTE,   TOTAL:     34.4 MBYTE
+
+ OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000
+
+
+ **********************************************************************************************************************************
+ DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
+              1      19       28.55       500      610      700      900      950      970     1000      129      960     1100   
+                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
+                                         1400     1410     1200     1210     1080     1600     1650     1300     1700   
+                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
+
+ PROGRAMS   *        TOTAL       INT
+ CPU TIMES  *         0.13      0.04
+ REAL TIME  *         0.20 SEC
+ DISK USED  *        33.08 MB
+ **********************************************************************************************************************************
+
+
+ Program * Restricted Hartree-Fock
+
+ Orbital guess generated from atomic densities.
+
+ Initial occupancy:   2   0   0
+
+ NELEC=    4   SYM=1   MS2= 0   THRE=1.0D-08   THRD=3.2D-06   THRG=3.2D-06  HFMA2=F  DIIS_START=2   DIIS_MAX=10   DIIS_INCORE=F
+
+ Level shifts:    0.00 (CLOSED)    0.00 (OPEN)    0.30 (GAP_MIN)
+
+ ITER           ETOT              DE          GRAD        DDIFF     DIIS  NEXP   TIME(IT)  TIME(TOT)  DIAG
+   1       -5.69705689      -5.69705689     0.00D+00     0.55D+00     0     0       0.00      0.01    start
+   2       -5.69708280      -0.00002591     0.22D-02     0.14D-02     1     0       0.00      0.01    diag
+   3       -5.69708312      -0.00000032     0.24D-03     0.20D-03     2     0       0.00      0.01    diag
+   4       -5.69708312      -0.00000000     0.31D-05     0.59D-05     3     0       0.00      0.01    diag
+   5       -5.69708312      -0.00000000     0.84D-07     0.17D-06     4     0       0.00      0.01    diag
+   6       -5.69708312       0.00000000     0.52D-09     0.44D-09     0     0       0.00      0.01    diag
+
+ Final occupancy:   2   0   0
+
+ !RHF STATE 1.1 Energy                 -5.697083122510
+  RHF One-electron energy             -10.410636919081
+  RHF Two-electron energy               3.380220463237
+  RHF Kinetic energy                    5.782018995377
+  RHF Nuclear energy                    1.333333333333
+  RHF Virial quotient                  -0.985310343509
+
+ !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000    -0.00000000
+ Dipole moment /Debye                   0.00000000     0.00000000    -0.00000000
+
+ Orbital energies:
+
+           1.1          2.1          3.1          4.1
+     -0.970332    -0.854766     1.350805     1.506423
+
+           1.2          2.2
+      2.502347     2.548021
+
+           1.3          2.3
+      2.502347     2.548021
+
+
+ HOMO      2.1    -0.854766 =     -23.2594eV
+ LUMO      3.1     1.350805 =      36.7573eV
+ LUMO-HOMO         2.205571 =      60.0166eV
+
+ Orbitals saved in record  2100.2
+
+
+ **********************************************************************************************************************************
+ DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
+              1      19       28.55       500      610      700      900      950      970     1000      129      960     1100   
+                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
+                                         1400     1410     1200     1210     1080     1600     1650     1300     1700   
+                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
+
+              2       4        0.34       700     1000      520     2100   
+                                         GEOM     BASIS   MCVARS     RHF  
+
+ PROGRAMS   *        TOTAL   RHF-SCF       INT
+ CPU TIMES  *         0.14      0.02      0.04
+ REAL TIME  *         0.20 SEC
+ DISK USED  *        33.08 MB
+ **********************************************************************************************************************************
+
+
+ PROGRAM * MP2 (Closed-shell)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
+
+
+ Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-06
+
+ Number of closed-shell orbitals:   2 (   2   0   0   0 )
+ Number of external orbitals:       8 (   4   2   2   0 )
+
+ Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL  
+
+ Number of N-1 electron functions:               2
+ Number of N-2 electron functions:               3
+ Number of singly external CSFs:                 8
+ Number of doubly external CSFs:                56
+ Total number of CSFs:                          65
+
+ Length of J-op  integral file:               0.00 MB
+ Length of K-op  integral file:               0.03 MB
+
+ Integral transformation finished. Total CPU:   0.00 sec, npass=  1  Memory used:   0.07 MW
+
+ Memory needed for MP2:                      0.00 MW
+
+ SCS-MP2 correlation energy:           -0.062195873981   (PS=  1.200000  PT=  0.333333)
+ SCS-MP2 total energy:                 -5.759278996491
+
+
+  Reference energy                     -5.697083122510
+  MP2 singlet pair energy              -0.051663249107
+  MP2 triplet pair energy              -0.000321388477
+  MP2 correlation energy               -0.051984637584
+
+ !MP2 total energy                     -5.749067760094
+
+
+ **********************************************************************************************************************************
+ DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
+              1      20       28.56       500      610      700      900      950      970     1000      129      960     1100   
+                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
+                                         1400     1410     1200     1210     1080     1600     1650     1300     1700     1380   
+                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
+
+              2       4        0.34       700     1000      520     2100   
+                                         GEOM     BASIS   MCVARS     RHF  
+
+ PROGRAMS   *        TOTAL       MP2   RHF-SCF       INT
+ CPU TIMES  *         0.16      0.02      0.02      0.04
+ REAL TIME  *         0.23 SEC
+ DISK USED  *        33.08 MB
+ **********************************************************************************************************************************
+
+
+ PROGRAM * CCSD (Closed-shell coupled cluster)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
+
+
+ Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.00D-06
+
+ Number of closed-shell orbitals:   2 (   2   0   0   0 )
+ Number of external orbitals:       8 (   4   2   2   0 )
+
+ Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL  
+
+ Number of N-1 electron functions:               2
+ Number of N-2 electron functions:               3
+ Number of singly external CSFs:                 8
+ Number of doubly external CSFs:                56
+ Total number of CSFs:                          65
+
+ Length of J-op  integral file:               0.00 MB
+ Length of K-op  integral file:               0.03 MB
+ Length of 3-ext integral record:             0.00 MB
+
+ Integral transformation finished. Total CPU:   0.00 sec, npass=  1  Memory used:   0.07 MW
+
+ Reference energy:                     -5.69708312
+
+ MP2 singlet pair energy:              -0.05166325
+ MP2 triplet pair energy:              -0.00032139
+ MP2 correlation energy:               -0.05198464
+ MP2 total energy:                     -5.74906776
+
+ SCS-MP2 correlation energy:           -0.06219587   (PS=  1.200000  PT=  0.333333)
+ SCS-MP2 total energy:                 -5.75927900
+
+ ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME  TIME/IT
+   1      1.01307034    -0.06451315    -5.76159627    -0.01252851    -0.01008619  0.12D-05  0.37D-03  1  1     0.32     0.00
+   2      1.01444063    -0.06508195    -5.76216507    -0.00056880    -0.00297295  0.16D-06  0.96D-06  2  2     0.32     0.00
+   3      1.01447384    -0.06507753    -5.76216065     0.00000442    -0.00003179  0.17D-08  0.19D-08  3  3     0.32     0.00
+   4      1.01447571    -0.06507896    -5.76216208    -0.00000143    -0.00000351  0.57D-10  0.63D-10  4  4     0.32     0.00
+   5      1.01447570    -0.06507900    -5.76216212    -0.00000004     0.00000009  0.71D-12  0.12D-11  5  5     0.32     0.00
+   6      1.01447568    -0.06507895    -5.76216207     0.00000005     0.00000005  0.88D-14  0.28D-13  6  6     0.32     0.00
+
+ Norm of t1 vector:      0.00197805      S-energy:     0.00000000      T1 diagnostic:  0.00069935
+                                                                       D1 diagnostic:  0.00120003
+                                                                       D2 diagnostic:  0.08794795 (internal)
+
+
+ RESULTS
+ =======
+
+  Reference energy                     -5.697083122510
+  CCSD singlet pair energy             -0.064722057985
+  CCSD triplet pair energy             -0.000356887547
+  CCSD correlation energy              -0.065078945200
+
+ !CCSD total energy                    -5.762162067711
+
+ Timing summary (sec):
+
+ STEP                 CPU(USER)    SYS     CPU(TOT)    WALL
+ CCSD iterations         0.33      0.01      0.34      0.01
+
+ Program statistics:
+
+ Available memory in ccsd:                31999982
+ Min. memory needed in ccsd:                   838
+ Max. memory used in ccsd:                     838
+ Max. memory used in cckext:                 33482 ( 6 integral passes)
+
+
+
+ **********************************************************************************************************************************
+ DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
+              1      20       28.56       500      610      700      900      950      970     1000      129      960     1100   
+                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
+                                         1400     1410     1200     1210     1080     1600     1650     1300     1700     1380   
+                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
+
+              2       4        0.34       700     1000      520     2100   
+                                         GEOM     BASIS   MCVARS     RHF  
+
+ PROGRAMS   *        TOTAL      CCSD       MP2   RHF-SCF       INT
+ CPU TIMES  *         0.18      0.02      0.02      0.02      0.04
+ REAL TIME  *         0.26 SEC
+ DISK USED  *        33.08 MB
+ **********************************************************************************************************************************
+
+ Dump information in style XML to xml output                                                                      
+
+
+ **********************************************************************************************************************************
+
+ CCSD/cc-pVDZ energy=     -5.762162067711
+
+            CCSD             MP2         RHF-SCF
+     -5.76216207     -5.74906776     -5.69708312
+ **********************************************************************************************************************************
+ Molpro calculation terminated