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101. PC GAMESS/Firefly DOCUMENTATION - SPHERICAL BASIS FUNCTIONS
SPHERICAL BASIS SETS IN PC GAMESS/Firefly Starting from the version 6.5 RC9, the full support of pure spherical basis sets has been implemented in the PC GAMESS. The related keywords are: $contrl d5=.false.(default)/.true. $end and $d5 d5=.true.(default)/.false. f7=.true.(default)/.false. g9=.true.(default)/.false. $end If d5 flag is set to .true. in the $contrl group, the contents of the related $d5 input group is read in and parsed. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/spherical.html -- 3.1 Кб -- 18.03.2009
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102. PC GAMESS/Firefly NBO MODULE DOCUMENTATION
From the very beginning of its history, PC GAMESS included fully-functional NBO module . However, NBO part of the PC GAMESS/Firefly requires activation as it is a commercial code. You have to purchase PC GAMESS/Firefly NBO license codes and NBO manual from TCI/NBO . ... license nbolid=lid nbokey=key $end . nbo < nbo options > $end . Normally, you need to receive both NBO activation key (nbokey, 8-digit hexadecimal code), and NBO license ID (nbolid, some decimal number) from TCI. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/nbo.html -- 2.8 Кб -- 18.03.2009
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103. PC GAMESS/Firefly DOCUMENTATION - Cube files
... You should add the following lines to your PC GAMESS/Firefly job: $ELDENS IEDEN=1 $END $ELPOT IEPOT=1 $END $CUBE CUBE=.T. mesh=coarse $END This will produce cube info for both density and ESP. You can choose to specify only $ELDENS or $ELPOT group, or both. ... Similarly, if $ELDENS group is provided with IEDEN = 1, MORB = 0 and the $CUBE group is provided with cube=.t., then a 3D "cube" of total density data will be punched. ... PC GAMESS v. 6.1 specific documentation . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/cube.html -- 12.9 Кб -- 18.03.2009
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104. PC GAMESS/Firefly DOCUMENTATION - running in parallel using LAM/MPI
... use of several physical disks to run each PC GAMESS/Firefly process so that each copy uses only its own HDD. ... The LAM/MPI version 7.1.X. Note that the PC GAMESS/Firefly is not compatible with older LAM/MPI versions e.g., 6.5.9. ... Please consult with the LAM/MPI documentation and manual pages before start experimenting with parallel PC GAMESS/Firefly runs. The LAM/MPI-linked PC GAMESS/Firefly binaries should present on all the computers you plan to run the PC GAMESS/Firefly in parallel . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/linux_lam.html -- 9.3 Кб -- 18.03.2009
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105. PC GAMESS/Firefly DOCUMENTATION - running in parallel Linux/MPICH binaries
Either several (at least two) Intel/AMD-based Linux boxes having identical or similar hardware configuration and running in the local network environment. ... You may need to install MPICH binaries and (note: 32-bit!) libraries. ... Please consult with the MPICH documentation and manual pages before start experimenting with parallel PC GAMESS/Firefly runs. The MPICH-linked PC GAMESS/Firefly binaries should present on all the computers you plan to run the PC GAMESS/Firefly in parallel . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/linux_mpich.html -- 10.7 Кб -- 18.03.2009
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106. PC GAMESS/Firefly DOCUMENTATION - OS/2 specific note
If you run PC GAMESS/Firefly on JFS volume, copy the auroraio.dll (which is a part of the OS/2-specific PC GAMESS/Firefly distibution) into one of the directories mentioned in your LIBPATH statement in CONFIF.SYS file. This will allow the PC GAMESS/Firefly to deal with large files (i.e., those that greater than 2 GB) directly through OS file I/O API. Otherwise, large files will be split into several smaller chunks. Note: OS/2 version of Firefly is available upon request only! ...
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Ссылки http://classic.chem.msu.su/gran/gamess/os2.html -- 2.2 Кб -- 18.03.2009
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107. Large files support in the PC GAMESS/Firefly
If you set the fastf option in $SYSTEM group to .true. (this option is turned on by default) and run PC GAMESS/Firefly under OS filesystem supporting large files, all files handled by FSF routines may have their size up to the native limits of 64-bit filesystems. ... FSF is an abbreviation of the Fast System Files - a powerful set of fast non- Fortran file I/O subroutines. By default, the FSF subroutines are used by the PC GAMESS/Firefly to perform almost all the file I/O operations. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/largefiles.html -- 2.6 Кб -- 14.03.2009
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108. PC GAMESS/Firefly sample input file - relaxed surface scan in DLCs
CONTRL SCFTYP=RHF RUNTYP=RSURFACE NZVAR=24 $END $SYSTEM TIMLIM=100 MWORDS=10 $END $BASIS GBASIS=STO NGAUSS=3 $END $STATPT NSTEP=200 $END ! TO USE GDIIS FOR GEOMETRY SEARCH (RECOMMENDED OPTION) $STATPT METHOD=GDIIS $END ! TO ALLOW REGENERATION OF DLCs EVERY 5 STEPS AS NEEDED AND/OR ! ... TO REUSE APPROXIMATE HESSIAN INFORMATION DURING RELAXED SCANS $SURF REUSE=.T. $END $ZMAT DLC=.T. AUTO=.T. $END ! THE FOLLOWING OPTION IS REQUIRED FOR RELAXED SCANS IN DLCs $ZMAT AUTOFV=.T. $END ! ...
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Ссылки http://classic.chem.msu.su/gran/gamess/dlcscan.html -- 2.9 Кб -- 12.03.2009
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109. PC Gamess/Firefly Stuff by Marek Checinski
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Ссылки http://classic.chem.msu.su/gran/gamess/marek/index.html -- 1.9 Кб -- 05.03.2009
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110. PC GAMESS/Firefly input file, Benchmark 1/all P4 CPUs
csmtx=.t. $end $p2p p2p=.t. dlb=.t. $end $scf dirscf=.t. $end $DATA rui C1 Ta 73 -0.181450 0.433400 -1.596000 S 1 1 5.274000000 1.000000000 S 1 1 3.202500000 1.000000000 S 1 1 1.379700000 1.000000000 S 1 1 0.5454000000 1.000000000 S 1 1 0.6560000000E-01 1.000000000 P 1 1 2.635200000 1.000000000 P 1 1 1.875100000 1.000000000 P 1 1 0.7722000000 1.000000000 P 1 1 0.3749000000 1.000000000 P 1 1 0.1585000000 ...
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Ссылки http://classic.chem.msu.su/gran/gamess/input-common/input.1.html -- 9.9 Кб -- 05.03.2009
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111. PC GAMESS/Firefly input file, Benchmark 3/all P4 CPUs
p2p=.t. dlb=.t. $end $mp2 method=1 $end $scf dirscf=.t. $end $DATA rui C1 Ta 73 -0.181450 0.433400 -1.596000 S 1 1 5.274000000 1.000000000 S 1 1 3.202500000 1.000000000 S 1 1 1.379700000 1.000000000 S 1 1 0.5454000000 1.000000000 S 1 1 0.6560000000E-01 1.000000000 P 1 1 2.635200000 1.000000000 P 1 1 1.875100000 1.000000000 P 1 1 0.7722000000 1.000000000 P 1 1 0.3749000000 1.000000000 P 1 1 0.1585000000 ...
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Ссылки http://classic.chem.msu.su/gran/gamess/input-common/input.3.html -- 9.9 Кб -- 05.03.2009
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112. http://classic.chem.msu.su/gran/gamess/mcqdpt-vs-xmcqdpt-in-O3.pdf
MCQDPT vs. XMCQDPT: low-lying excited states of O3 molecule Ilya G. Ryabinkin1 , Laboratory of Quantum Mechanics and Molecular Structure, Chemistry Department of Moscow State University, 119991, Leninskie Gory 1-3, Moscow, Russia. ... XMCQDPT: low-lying excited states of O3 Introduction: A brief overview of MCQDPT theory Reliable, cost-effective alternative to other multi-reference (MR) approaches, such as MR-CI(+Q), ic -MRCI, MR-AQCC and MR-ACPF. ... XMCQDPT: low-lying excited states of O3 ...
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Ссылки http://classic.chem.msu.su/gran/gamess/mcqdpt-vs-xmcqdpt-in-O3.pdf -- 362.8 Кб -- 04.03.2009
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113. PC GAMESS/Firefly input file, Conroe (Intel Core 2 Duo)/Bench 3
000000000 D 1 1 0.1505000000 1.000000000 D 1 1 0.6150000000E-01 1.000000000 Si 14 1.437750 -0.834200 -4.260600 MC D 1 1 0.450000000 1.00000000 P 15 1.617050 2.066800 -3.116800 MC D 1 1 0.550000000 1.00000000 P 15 0.336050 -0.956900 3.463700 MC D 1 1 0.550000000 1.00000000 Si 14 2.107050 1.304100 0.859700 MC D 1 1 0.450000000 1.00000000 Si 14 -1.501950 1.253800 4.143000 MC D 1 1 0.450000000 1.00000000 Si 14 -1.785950 -3.135000 2.828600 MC D 1 1 0.450000000 ...
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Ссылки http://classic.chem.msu.su/gran/gamess/conroe_3_pcg_inp.html -- 10.2 Кб -- 04.03.2009
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114. PC GAMESS/Firefly input file, Conroe (Intel Core 2 Duo)/Bench 1
000000000 D 1 1 0.1505000000 1.000000000 D 1 1 0.6150000000E-01 1.000000000 Si 14 1.437750 -0.834200 -4.260600 MC D 1 1 0.450000000 1.00000000 P 15 1.617050 2.066800 -3.116800 MC D 1 1 0.550000000 1.00000000 P 15 0.336050 -0.956900 3.463700 MC D 1 1 0.550000000 1.00000000 Si 14 2.107050 1.304100 0.859700 MC D 1 1 0.450000000 1.00000000 Si 14 -1.501950 1.253800 4.143000 MC D 1 1 0.450000000 1.00000000 Si 14 -1.785950 -3.135000 2.828600 MC D 1 1 0.450000000 ...
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Ссылки http://classic.chem.msu.su/gran/gamess/conroe_1_pcg_inp.html -- 9.9 Кб -- 04.03.2009
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115. PC GAMESS/Firefly standard MP4 benchmark input file (Dempsey optimized)
contrl scftyp=rhf mplevl=4 runtyp=energy icharg=-1 $ end $system timlim=50000 memory=200000000 mklnp=4 $ end $smp load=1 $ end $smp mmmtyp=-8 $ end $basis gbasis=n311 ngauss=6 npfunc=2 ndfunc=2 diffsp=.t. $ end $ mp4 sdtq=.t. $ end $scf dirscf=1 $ end $data C1 CL 17.0 -0.3520333657 -0.1650980028 -0.0471638329 H 1.0 0.7972862956 -1.4281273262 -1.2294694043 H 1.0 -1.5889984100 1 ...
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Ссылки http://classic.chem.msu.su/gran/gamess/dempsey.mp4.inp.html -- 3.3 Кб -- 04.03.2009
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116. http://classic.chem.msu.su/gran/gamess/Firefly_input_rev002.pdf
(23 Sep 99) ************************************ * * * CHAPTER I - Introduction * * * ************************************ Input Philosophy Input to PC GAMESS may be in upper or lower case. are three types of input groups in PC GAMESS: 1. A pseudo-namelist, free format, keyword driven group. Almost all input groups fall into this first category. 2. A free format group which does not use keywords. The only examples of this category are $DATA, $ECP, $POINTS, and $STONE. 3. Formatted data. This data is never
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Ссылки http://classic.chem.msu.su/gran/gamess/Firefly_input_rev002.pdf -- 1294.1 Кб -- 01.03.2009
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117. http://classic.chem.msu.su/gran/gamess/macosx/DEVELOPER-NOTES-FIREFLY-GUI-RUN-APPS-MAC.pdf
Developer Notes To Build Your Own Custom GUI Job Submission Run Applications for PC-GAMESS / Firefly Input Files Upon Existing Bourne Shell Scripts And Open Source Developer Tools Obviously the methodology below is not the only way to build graphical job submission run applications on Apple Macintosh computers but I found it fast and easy (and all of the necessary developer tools are open source). ... These applications were built with the developer tools, settings and configurations described above. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/macosx/DEVELOPER-NOTES-FIREFLY-GUI-RUN-APPS-MAC.pdf -- 213.4 Кб -- 23.02.2009
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118. http://classic.chem.msu.su/gran/gamess/macosx/Mac_OS_X_PC-GAMESS-Firefly-Install_Notes_Usage_Guide.pdf
... STEP 1 :: Getting friendly with the UNIX roots of your Mac Although a rather extensive set of graphical Mac native applications are provided to submit and terminate jobs as well as to test whether all dependencies are correctly intalled to run PC-GAMESS/Firefly for Mac it is still recommended that you familiarize yourself with the UNIX roots of your Mac. ... Simply select and drag and drop your input file onto the run application and it will start your PC-GAMESS / Firefly jobs for you. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/macosx/Mac_OS_X_PC-GAMESS-Firefly-Install_Notes_Usage_Guide.pdf -- 178.0 Кб -- 23.02.2009
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119. http://classic.chem.msu.su/gran/gamess/macosx/Mac_OS_X_PC-GAMESS-Firefly-Quick_Start_Guide.pdf
... STAGE 1: Getting the Dependencies Installed Download the application that will determine what dependencies need to be installed to ensure that your computer s ready to run PC-GAMESS / Firefly for Mac. ... STAGE 2: Getting a License code to run the Mac DMG installer First, carefully read the contents of the enclosed "License.pdf" file included with your dependency testing application folder (TEST-FIREFLY-DEPENDENCIES). ... KNOWN LIMITATION FOR STOP-FIREFLY-JOBS APPLICATION!* ...
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Ссылки http://classic.chem.msu.su/gran/gamess/macosx/Mac_OS_X_PC-GAMESS-Firefly-Quick_Start_Guide.pdf -- 131.9 Кб -- 23.02.2009
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120. Preliminary PC GAMESS v. 7.0 benchmarks on Intel Conroe
Intel Conroe 2.66 GHz . CPU time, seconds. Test 1, PC GAMESS . ... Note that all tests were running using only single CPU core in these benchmarks. The PC GAMESS v. 7.0 builds ## 3941 3949 (gracefully provided by Dr. Alex Granovsky) was used for testing purposes. ... CPU time on master, seconds. ... Note that test 2 does not scale well mainly due to limitations of the PC GAMESS' semiempirical code, while test 3 would require second HDD to get better CPU to Wall clock time ratio. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/PC%20GAMESS%20Conroe%20performance.html -- 19.6 Кб -- 23.02.2009
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