{"id":2164,"date":"2025-03-14T11:23:14","date_gmt":"2025-03-14T03:23:14","guid":{"rendered":"https:\/\/www.homechemer.com\/?page_id=2164"},"modified":"2025-03-14T11:31:08","modified_gmt":"2025-03-14T03:31:08","slug":"qcas-a-program-for-generating-initial-guess-wavefunctions-in-casscf-calculations","status":"publish","type":"page","link":"https:\/\/www.homechemer.com\/qcas-a-program-for-generating-initial-guess-wavefunctions-in-casscf-calculations","title":{"rendered":"Operating Guide for qCAS Program"},"content":{"rendered":"\n

qCAS: A Program for Generating Initial Guess Wavefunctions in CASSCF Calculations<\/strong><\/p>\n\n\n\n

Developer: Xiaotian Zhang | Updated: 2025.03.14<\/p>\n\n\n\n

Part1. Introduction<\/em><\/strong><\/p>\n\n\n\n

qCAS\u7a0b\u5e8f\u662f\u4e3a\u4e86\u5feb\u6377\u3001\u81ea\u52a8\u5316\u6279\u91cf\u751f\u4ea7\u5408\u683c\u7684CASSCF\u521d\u731c\u800c\u5f00\u53d1\u7684\u7a0b\u5e8f\uff0c\u5177\u6709\u666e\u9002\u6027\u5f3a\uff0c\u9c81\u68d2\u6027\u597d\u7684\u4f18\u70b9\uff0c\u80fd\u591f\u5f88\u597d\u5730\u51cf\u5c11\u5728\u505a\u521d\u731c\u8fc7\u7a0b\u4e2d\u8fdb\u884c\u7684\u5927\u91cf\u91cd\u590d\u8ba1\u7b97\u3002\u9700\u8981\u7279\u522b\u58f0\u660e\u7684\u662f\uff0c\u8be5\u811a\u672c\u4ec5\u4e3a\u51cf\u5c11\u91cd\u590d\u5de5\u4f5c\u800c\u5f00\u53d1\u7684\u8f85\u52a9\u811a\u672c\uff0c\u4f9d\u7136\u8fd8\u5728\u5f00\u53d1\u6d4b\u8bd5\u9636\u6bb5\uff0c\u9700\u8981\u5728\u6e05\u6670\u4e86\u89e3\u7a0b\u5e8f\u8fd0\u884c\u903b\u8f91\u4e0e\u8f93\u5165\u8f93\u51fa\u4fe1\u606f\uff0c\u5e76\u4e14\u68c0\u67e5\u6bcf\u4e00\u6b65\u4ea7\u51fa\u662f\u5426\u6b63\u786e\u540e\u4f7f\u7528\u3002<\/p>\n\n\n\n

Part2. Input.py<\/em><\/strong><\/p>\n\n\n\n

qCAS\u4f5c\u4e3a\u4e00\u4e2a\u4f7f\u7528bash\u7f16\u8bd1\u7684\u811a\u672c\uff0c\u5177\u6709\u4e24\u79cd\u8f93\u5165\u6a21\u5f0f\uff1a1.\u901a\u8fc7\u76ee\u5f55\u4e0b\u7684input.py\u4f20\u8f93\u53c2\u6570\uff1b2.\u901a\u8fc7\u547d\u4ee4\u884c\u4f20\u8f93\u53c2\u6570\u3002\u547d\u4ee4\u884c\u53ea\u80fd\u4f20\u8f93\u4e00\u4e2a\u53c2\u6570step_num\uff0c\u53ca\u8ba1\u7b97\u5185\u5bb9\uff0c\u5982\u679c\u9700\u8981\u81ea\u5b9a\u4e49\u8ba1\u7b97\u65b9\u5f0f\u7b49\u4fe1\u606f\u5219\u4ecd\u7136\u9700\u8981\u8c03\u6574input.py\u7684\u5185\u5bb9(\u6b64\u4e3e\u662f\u4e3a\u4e86\u907f\u514d\u5728\u547d\u4ee4\u884c\u8f93\u5165\u5197\u957f\u7684\u53c2\u6570)\u3002input.py\u7684\u4f18\u5148\u7ea7\u9ad8\u4e8e\u547d\u4ee4\u884c\u3002\u4e0b\u9762\u662f\u4e00\u4e2a\u6807\u51c6\u7684input.py\u7684\u793a\u4f8b\uff1a<\/p>\n\n\n\n

# qCAS program input file
step_num = 4
-----------------------------------------
frag1.gjf          RHF
frag2.gjf          UHF

frag1 DO= 1-160 SO= 160-164
frag2 DO= 1-20 SO=
<\/code><\/pre>\n\n\n\n
\u5728\u8fd0\u7b97\u8fc7\u7a0b\u4e2d\uff0cqCAS\u5c06\u4f1a\u4ece\u4e2d\u8bfb\u53d6\u6240\u9700\u8981\u7684\u53c2\u6570\uff0c\u5728\u8ba1\u7b97\u8fc7\u7a0b\u4e2d\u4f1a\u5bf9input.py\u7684\u4e00\u4e9b\u5185\u5bb9\u8fdb\u884c\u8986\u5199\uff0c\u4f46\u662f\u8986\u5199\u7684\u90e8\u5206\u4ec5\u4ec5\u4e3a\u5b8c\u5168\u7a0b\u5e8f\u8f93\u51fa\u90e8\u5206\uff0c\u5982\u679c\u68c0\u6d4b\u5230\u5173\u952e\u8bcd\u51b2\u7a81\uff0c\u5c06\u4f1a\u9009\u62e9\u4ee5input.py\u4e3a\u51c6\u3002\u5982\u679c\u6ca1\u6709\u5b9a\u4e49\uff0c\u5c06\u4f1a\u4ee5\u9ed8\u8ba4\u65b9\u6cd5\u8fdb\u884c\u8ba1\u7b97\u3002\u540c\u65f6\u9700\u8981\u58f0\u660e\u7684\u662f\uff0c\u4e3a\u4e86\u6709\u8f83\u5f3a\u7684\u7075\u6d3b\u6027\uff0c\u7a0b\u5e8f\u5c06\u4f1a\u88ab\u5207\u5206\u4e3a6\u4e2a\u4e0d\u540c\u7684\u6b65\u9aa4\u8fdb\u884c\u8ba1\u7b97\u64cd\u4f5c\uff0c\u6bcf\u4e2a\u6b65\u9aa4\u4e4b\u95f4\u5e76\u975e\u5b8c\u5168\u72ec\u7acb\uff0c\u4e0a\u4e00\u6b65\u7684\u8f93\u51fa\u53ef\u80fd\u4f5c\u4e3a\u4e0b\u4e00\u6b65\u7684\u8f93\u5165\u3002\u56e0\u6b64\u4e0d\u63a8\u8350\u5b8c\u5168\u624b\u6413input.py\uff0c\u540c\u65f6\u77ed\u65f6\u95f4\u5185\u6ca1\u6709\u589e\u52a0input.py\u5173\u952e\u8bcd\u68c0\u67e5\u7684\u76f8\u5173\u7a0b\u5e8f\uff0c\u5982\u679c\u51fa\u73b0\u62a5\u9519\u8bf7\u53ca\u65f6\u8054\u7cfb\u4f5c\u8005debug\/\u8be6\u7ec6\u9605\u8bfb\u672c\u7bc7\u7a0b\u5e8f\u4ecb\u7ecd\u3002<\/p>\n\n\n\n
Part3. Code Operation Logic and Analysis<\/em><\/strong><\/p>\n\n\n\n
Coming soon…<\/em><\/p>\n\n\n\n
Download Link<\/em><\/strong><\/p>\n\n\n\n
Download: qCAS package<\/a><\/p>\n\n\n\n
<\/p>\n","protected":false},"excerpt":{"rendered":"
qCAS: A Program for Gener …<\/p>\n","protected":false},"author":15,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"spay_email":"","footnotes":""},"class_list":["post-2164","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/pages\/2164","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/users\/15"}],"replies":[{"embeddable":true,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=2164"}],"version-history":[{"count":3,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/pages\/2164\/revisions"}],"predecessor-version":[{"id":2173,"href":"https:\/\/www.homechemer.com\/index.php?rest_route=\/wp\/v2\/pages\/2164\/revisions\/2173"}],"wp:attachment":[{"href":"https:\/\/www.homechemer.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=2164"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}